 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Cis_Neu_CuCl_H2O.com
 Output=ala_SS_Cis_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-7124.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=      7125.
  
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 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                17-May-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon May 17 09:41:09 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 ---------------------------
 Alanine_SS_Cis_Neu_CuCl_H2O
 ---------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.70396  -0.37937  -0.96645 
 C                     2.88775   0.25809   0.39806 
 C                     3.90972   1.38847   0.42559 
 H                     3.94279   1.80521   1.42622 
 H                     3.64682   2.17742  -0.27235 
 H                     4.91217   1.0384    0.19793 
 N                     1.5616    0.67148   0.87485 
 H                     3.2332   -0.55336   1.03608 
 H                     1.40646   1.66552   0.72682 
 H                     1.49204   0.51432   1.86941 
 O                     3.7439   -0.63644  -1.70891 
 H                     4.57365  -0.34427  -1.32607 
 O                     1.60193  -0.70084  -1.37686 
 Cu                    0.06864  -0.29964  -0.10608 
 Cl                    0.02807  -2.38264   1.20744 
 C                    -2.40472  -0.32401  -1.31678 
 C                    -2.73636   0.51359  -0.10668 
 C                    -3.53389   1.76289  -0.45939 
 H                    -2.96101   2.41975  -1.10771 
 H                    -3.77643   2.29765   0.45243 
 H                    -4.45728   1.49866  -0.96081 
 N                    -1.48585   0.80109   0.60729 
 H                    -3.34596  -0.1314    0.52321 
 H                    -1.223     1.77714   0.51859 
 H                    -1.60755   0.59819   1.59608 
 O                    -3.40741  -0.57263  -2.10638 
 H                    -3.13766  -1.14147  -2.83588 
 O                    -1.28338  -0.76435  -1.52654 
 O                    -1.89048  -0.62402   3.09779 
 O                     0.20922   3.2958    0.4807 
 H                    -1.2963   -1.30522   2.76089 
 H                     0.18854   3.95139   1.1768 
 H                     0.30094   3.78473  -0.33632 
 H                    -1.63852  -0.46443   4.00493 
 
 Add virtual bond connecting atoms O29        and H25        Dist= 3.70D+00.
 Add virtual bond connecting atoms O30        and H9         Dist= 3.85D+00.
 Add virtual bond connecting atoms O30        and H24        Dist= 3.95D+00.
 The following ModRedundant input section has been read:
 
 Add atom     29 valence  3 ND=      2 dihedral      25     29     31     34
 NAtoms=     34 NQM=       34 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14           1           1           1          16           1          16          16          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146  15.9949146  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000   8.0000000   8.0000000

  Atom        31          32          33          34
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon May 17 09:41:09 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5172         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3034         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2191         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5241         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4686         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0885         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0844         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0857         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.086          calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0169         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0093         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0333         calculate D2E/DX2 analytically  !
 ! R13   R(9,30)                 2.0376         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                0.9594         calculate D2E/DX2 analytically  !
 ! R15   R(13,14)                2.0315         calculate D2E/DX2 analytically  !
 ! R16   R(14,15)                2.4629         calculate D2E/DX2 analytically  !
 ! R17   R(14,22)                2.0339         calculate D2E/DX2 analytically  !
 ! R18   R(14,28)                2.0153         calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                1.5086         calculate D2E/DX2 analytically  !
 ! R20   R(16,26)                1.3003         calculate D2E/DX2 analytically  !
 ! R21   R(16,28)                1.2228         calculate D2E/DX2 analytically  !
 ! R22   R(17,18)                1.5236         calculate D2E/DX2 analytically  !
 ! R23   R(17,22)                1.4684         calculate D2E/DX2 analytically  !
 ! R24   R(17,23)                1.0883         calculate D2E/DX2 analytically  !
 ! R25   R(18,19)                1.0863         calculate D2E/DX2 analytically  !
 ! R26   R(18,20)                1.0845         calculate D2E/DX2 analytically  !
 ! R27   R(18,21)                1.0835         calculate D2E/DX2 analytically  !
 ! R28   R(22,24)                1.0147         calculate D2E/DX2 analytically  !
 ! R29   R(22,25)                1.0167         calculate D2E/DX2 analytically  !
 ! R30   R(24,30)                2.0878         calculate D2E/DX2 analytically  !
 ! R31   R(25,29)                1.9568         calculate D2E/DX2 analytically  !
 ! R32   R(26,27)                0.9636         calculate D2E/DX2 analytically  !
 ! R33   R(29,31)                0.9647         calculate D2E/DX2 analytically  !
 ! R34   R(29,34)                0.9549         calculate D2E/DX2 analytically  !
 ! R35   R(30,32)                0.9564         calculate D2E/DX2 analytically  !
 ! R36   R(30,33)                0.9565         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.9016         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.5372         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.5202         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              114.1467         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.508          calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.6177         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.0075         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.2389         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.8253         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.7914         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.4067         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              112.0923         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.742          calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              106.808          calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.8456         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              111.4476         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             109.7739         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             111.8372         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.5673         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             106.5361         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            110.5126         calculate D2E/DX2 analytically  !
 ! A22   A(7,9,30)             152.7903         calculate D2E/DX2 analytically  !
 ! A23   A(1,11,12)            113.7464         calculate D2E/DX2 analytically  !
 ! A24   A(1,13,14)            114.8102         calculate D2E/DX2 analytically  !
 ! A25   A(7,14,13)             80.904          calculate D2E/DX2 analytically  !
 ! A26   A(7,14,15)             99.1339         calculate D2E/DX2 analytically  !
 ! A27   A(7,14,22)             97.6719         calculate D2E/DX2 analytically  !
 ! A28   A(7,14,28)            160.5189         calculate D2E/DX2 analytically  !
 ! A29   A(13,14,15)           100.3129         calculate D2E/DX2 analytically  !
 ! A30   A(13,14,22)           154.5727         calculate D2E/DX2 analytically  !
 ! A31   A(13,14,28)            91.1407         calculate D2E/DX2 analytically  !
 ! A32   A(15,14,22)           104.9551         calculate D2E/DX2 analytically  !
 ! A33   A(15,14,28)            99.7779         calculate D2E/DX2 analytically  !
 ! A34   A(22,14,28)            81.9097         calculate D2E/DX2 analytically  !
 ! A35   A(17,16,26)           115.0709         calculate D2E/DX2 analytically  !
 ! A36   A(17,16,28)           122.6234         calculate D2E/DX2 analytically  !
 ! A37   A(26,16,28)           122.285          calculate D2E/DX2 analytically  !
 ! A38   A(16,17,18)           112.6219         calculate D2E/DX2 analytically  !
 ! A39   A(16,17,22)           108.15           calculate D2E/DX2 analytically  !
 ! A40   A(16,17,23)           104.9719         calculate D2E/DX2 analytically  !
 ! A41   A(18,17,22)           113.4412         calculate D2E/DX2 analytically  !
 ! A42   A(18,17,23)           109.0721         calculate D2E/DX2 analytically  !
 ! A43   A(22,17,23)           108.1585         calculate D2E/DX2 analytically  !
 ! A44   A(17,18,19)           110.9741         calculate D2E/DX2 analytically  !
 ! A45   A(17,18,20)           109.0714         calculate D2E/DX2 analytically  !
 ! A46   A(17,18,21)           110.6887         calculate D2E/DX2 analytically  !
 ! A47   A(19,18,20)           108.758          calculate D2E/DX2 analytically  !
 ! A48   A(19,18,21)           108.7068         calculate D2E/DX2 analytically  !
 ! A49   A(20,18,21)           108.5875         calculate D2E/DX2 analytically  !
 ! A50   A(14,22,17)           111.9858         calculate D2E/DX2 analytically  !
 ! A51   A(14,22,24)           106.9732         calculate D2E/DX2 analytically  !
 ! A52   A(14,22,25)           108.9398         calculate D2E/DX2 analytically  !
 ! A53   A(17,22,24)           111.4961         calculate D2E/DX2 analytically  !
 ! A54   A(17,22,25)           109.3821         calculate D2E/DX2 analytically  !
 ! A55   A(24,22,25)           107.9379         calculate D2E/DX2 analytically  !
 ! A56   A(22,24,30)           151.5174         calculate D2E/DX2 analytically  !
 ! A57   A(22,25,29)           152.6644         calculate D2E/DX2 analytically  !
 ! A58   A(16,26,27)           110.9001         calculate D2E/DX2 analytically  !
 ! A59   A(14,28,16)           114.2836         calculate D2E/DX2 analytically  !
 ! A60   A(25,29,31)            94.8176         calculate D2E/DX2 analytically  !
 ! A61   A(25,29,34)           125.9104         calculate D2E/DX2 analytically  !
 ! A62   A(31,29,34)           106.6943         calculate D2E/DX2 analytically  !
 ! A63   A(9,30,24)             79.5655         calculate D2E/DX2 analytically  !
 ! A64   A(9,30,32)            118.2438         calculate D2E/DX2 analytically  !
 ! A65   A(9,30,33)            117.1157         calculate D2E/DX2 analytically  !
 ! A66   A(24,30,32)           118.0696         calculate D2E/DX2 analytically  !
 ! A67   A(24,30,33)           116.9409         calculate D2E/DX2 analytically  !
 ! A68   A(32,30,33)           105.8644         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            42.5907         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           168.7871         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -76.7568         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -139.7752         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -13.5788         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           100.8773         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -3.0807         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         179.2143         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)            0.5281         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)         178.1939         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            177.7618         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             57.898          calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -64.3491         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             54.4949         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -65.3689         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            172.384          calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            -65.534          calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)            174.6022         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)             52.355          calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)            -99.814          calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)           142.3601         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)            19.3205         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)             27.0535         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)           -90.7724         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)           146.188          calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)            147.8891         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)            30.0632         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)           -92.9765         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,9,30)           156.8717         calculate D2E/DX2 analytically  !
 ! D30   D(10,7,9,30)          -83.3863         calculate D2E/DX2 analytically  !
 ! D31   D(14,7,9,30)           34.6277         calculate D2E/DX2 analytically  !
 ! D32   D(2,7,14,13)          -15.9209         calculate D2E/DX2 analytically  !
 ! D33   D(2,7,14,15)           83.1636         calculate D2E/DX2 analytically  !
 ! D34   D(2,7,14,22)         -170.2539         calculate D2E/DX2 analytically  !
 ! D35   D(2,7,14,28)          -82.8334         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,14,13)          106.0769         calculate D2E/DX2 analytically  !
 ! D37   D(9,7,14,15)         -154.8386         calculate D2E/DX2 analytically  !
 ! D38   D(9,7,14,22)          -48.2561         calculate D2E/DX2 analytically  !
 ! D39   D(9,7,14,28)           39.1644         calculate D2E/DX2 analytically  !
 ! D40   D(10,7,14,13)        -138.5406         calculate D2E/DX2 analytically  !
 ! D41   D(10,7,14,15)         -39.4561         calculate D2E/DX2 analytically  !
 ! D42   D(10,7,14,22)          67.1264         calculate D2E/DX2 analytically  !
 ! D43   D(10,7,14,28)         154.5469         calculate D2E/DX2 analytically  !
 ! D44   D(7,9,30,24)           -5.0404         calculate D2E/DX2 analytically  !
 ! D45   D(7,9,30,32)          111.3313         calculate D2E/DX2 analytically  !
 ! D46   D(7,9,30,33)         -120.082          calculate D2E/DX2 analytically  !
 ! D47   D(1,13,14,7)            8.7918         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,14,15)         -88.9246         calculate D2E/DX2 analytically  !
 ! D49   D(1,13,14,22)          97.5383         calculate D2E/DX2 analytically  !
 ! D50   D(1,13,14,28)         170.9226         calculate D2E/DX2 analytically  !
 ! D51   D(7,14,22,17)         169.4416         calculate D2E/DX2 analytically  !
 ! D52   D(7,14,22,24)          47.0025         calculate D2E/DX2 analytically  !
 ! D53   D(7,14,22,25)         -69.4324         calculate D2E/DX2 analytically  !
 ! D54   D(13,14,22,17)         84.5004         calculate D2E/DX2 analytically  !
 ! D55   D(13,14,22,24)        -37.9387         calculate D2E/DX2 analytically  !
 ! D56   D(13,14,22,25)       -154.3736         calculate D2E/DX2 analytically  !
 ! D57   D(15,14,22,17)        -88.9178         calculate D2E/DX2 analytically  !
 ! D58   D(15,14,22,24)        148.6431         calculate D2E/DX2 analytically  !
 ! D59   D(15,14,22,25)         32.2082         calculate D2E/DX2 analytically  !
 ! D60   D(28,14,22,17)          9.1058         calculate D2E/DX2 analytically  !
 ! D61   D(28,14,22,24)       -113.3333         calculate D2E/DX2 analytically  !
 ! D62   D(28,14,22,25)        130.2318         calculate D2E/DX2 analytically  !
 ! D63   D(7,14,28,16)         -95.8296         calculate D2E/DX2 analytically  !
 ! D64   D(13,14,28,16)       -161.1312         calculate D2E/DX2 analytically  !
 ! D65   D(15,14,28,16)         98.2001         calculate D2E/DX2 analytically  !
 ! D66   D(22,14,28,16)         -5.6866         calculate D2E/DX2 analytically  !
 ! D67   D(26,16,17,18)        -48.8247         calculate D2E/DX2 analytically  !
 ! D68   D(26,16,17,22)       -174.9911         calculate D2E/DX2 analytically  !
 ! D69   D(26,16,17,23)         69.7217         calculate D2E/DX2 analytically  !
 ! D70   D(28,16,17,18)        132.7999         calculate D2E/DX2 analytically  !
 ! D71   D(28,16,17,22)          6.6335         calculate D2E/DX2 analytically  !
 ! D72   D(28,16,17,23)       -108.6537         calculate D2E/DX2 analytically  !
 ! D73   D(17,16,26,27)       -177.5243         calculate D2E/DX2 analytically  !
 ! D74   D(28,16,26,27)          0.8572         calculate D2E/DX2 analytically  !
 ! D75   D(17,16,28,14)          0.9148         calculate D2E/DX2 analytically  !
 ! D76   D(26,16,28,14)       -177.3445         calculate D2E/DX2 analytically  !
 ! D77   D(16,17,18,19)        -62.6013         calculate D2E/DX2 analytically  !
 ! D78   D(16,17,18,20)        177.6021         calculate D2E/DX2 analytically  !
 ! D79   D(16,17,18,21)         58.1911         calculate D2E/DX2 analytically  !
 ! D80   D(22,17,18,19)         60.6633         calculate D2E/DX2 analytically  !
 ! D81   D(22,17,18,20)        -59.1332         calculate D2E/DX2 analytically  !
 ! D82   D(22,17,18,21)       -178.5442         calculate D2E/DX2 analytically  !
 ! D83   D(23,17,18,19)       -178.7183         calculate D2E/DX2 analytically  !
 ! D84   D(23,17,18,20)         61.4852         calculate D2E/DX2 analytically  !
 ! D85   D(23,17,18,21)        -57.9258         calculate D2E/DX2 analytically  !
 ! D86   D(16,17,22,14)        -10.4824         calculate D2E/DX2 analytically  !
 ! D87   D(16,17,22,24)        109.3431         calculate D2E/DX2 analytically  !
 ! D88   D(16,17,22,25)       -131.3526         calculate D2E/DX2 analytically  !
 ! D89   D(18,17,22,14)       -136.1682         calculate D2E/DX2 analytically  !
 ! D90   D(18,17,22,24)        -16.3427         calculate D2E/DX2 analytically  !
 ! D91   D(18,17,22,25)        102.9616         calculate D2E/DX2 analytically  !
 ! D92   D(23,17,22,14)        102.6988         calculate D2E/DX2 analytically  !
 ! D93   D(23,17,22,24)       -137.4757         calculate D2E/DX2 analytically  !
 ! D94   D(23,17,22,25)        -18.1714         calculate D2E/DX2 analytically  !
 ! D95   D(14,22,24,30)        -30.355          calculate D2E/DX2 analytically  !
 ! D96   D(17,22,24,30)       -153.0995         calculate D2E/DX2 analytically  !
 ! D97   D(25,22,24,30)         86.7421         calculate D2E/DX2 analytically  !
 ! D98   D(14,22,25,29)        -55.3934         calculate D2E/DX2 analytically  !
 ! D99   D(17,22,25,29)         67.3111         calculate D2E/DX2 analytically  !
 ! D100  D(24,22,25,29)       -171.2098         calculate D2E/DX2 analytically  !
 ! D101  D(22,24,30,9)           1.7565         calculate D2E/DX2 analytically  !
 ! D102  D(22,24,30,32)       -114.8026         calculate D2E/DX2 analytically  !
 ! D103  D(22,24,30,33)        116.9881         calculate D2E/DX2 analytically  !
 ! D104  D(22,25,29,31)         40.672          calculate D2E/DX2 analytically  !
 ! D105  D(22,25,29,34)        155.3153         calculate D2E/DX2 analytically  !
 ! D106  D(25,29,31,34)        129.7751         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    204 maximum allowed number of steps=    204.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon May 17 09:41:10 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.703958   -0.379373   -0.966446
      2          6           0        2.887753    0.258091    0.398064
      3          6           0        3.909715    1.388473    0.425588
      4          1           0        3.942788    1.805210    1.426220
      5          1           0        3.646820    2.177424   -0.272354
      6          1           0        4.912172    1.038400    0.197926
      7          7           0        1.561601    0.671476    0.874848
      8          1           0        3.233200   -0.553362    1.036078
      9          1           0        1.406457    1.665516    0.726815
     10          1           0        1.492037    0.514315    1.869409
     11          8           0        3.743898   -0.636438   -1.708909
     12          1           0        4.573649   -0.344273   -1.326067
     13          8           0        1.601934   -0.700836   -1.376862
     14         29           0        0.068640   -0.299639   -0.106078
     15         17           0        0.028072   -2.382638    1.207437
     16          6           0       -2.404716   -0.324011   -1.316779
     17          6           0       -2.736362    0.513588   -0.106678
     18          6           0       -3.533892    1.762891   -0.459390
     19          1           0       -2.961014    2.419746   -1.107713
     20          1           0       -3.776427    2.297647    0.452425
     21          1           0       -4.457279    1.498660   -0.960807
     22          7           0       -1.485853    0.801091    0.607288
     23          1           0       -3.345957   -0.131402    0.523209
     24          1           0       -1.223003    1.777135    0.518592
     25          1           0       -1.607545    0.598185    1.596078
     26          8           0       -3.407407   -0.572631   -2.106376
     27          1           0       -3.137659   -1.141471   -2.835883
     28          8           0       -1.283377   -0.764346   -1.526535
     29          8           0       -1.890476   -0.624016    3.097791
     30          8           0        0.209222    3.295801    0.480703
     31          1           0       -1.296304   -1.305221    2.760890
     32          1           0        0.188540    3.951385    1.176800
     33          1           0        0.300942    3.784725   -0.336317
     34          1           0       -1.638521   -0.464434    4.004930
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517244   0.000000
     3  C    2.552820   1.524115   0.000000
     4  H    3.468711   2.136301   1.084448   0.000000
     5  H    2.812110   2.170134   1.085671   1.763886   0.000000
     6  H    2.870897   2.178809   1.085956   1.742530   1.766254
     7  N    2.408241   1.468635   2.495908   2.694330   2.816397
     8  H    2.078574   1.088509   2.145016   2.493710   3.056185
     9  H    2.955032   2.069580   2.536492   2.634702   2.505916
    10  H    3.210842   2.044145   2.948548   2.805175   3.463549
    11  O    1.303384   2.443870   2.946835   3.978723   3.160844
    12  H    1.904286   2.485501   2.551767   3.548711   2.885876
    13  O    1.219113   2.392328   3.597206   4.429123   3.699443
    14  Cu   2.773354   2.917639   4.229214   4.667692   4.355096
    15  Cl   3.987381   3.975715   5.468063   5.736806   6.006603
    16  C    5.120971   5.593725   6.770560   7.235222   6.630919
    17  C    5.579755   5.652496   6.724513   6.973457   6.598546
    18  C    6.614921   6.651103   7.505375   7.710905   7.195099
    19  H    6.320358   6.414686   7.114875   7.379766   6.664834
    20  H    7.153672   6.969508   7.739774   7.795964   7.459514
    21  H    7.403402   7.571990   8.481793   8.738020   8.161563
    22  N    4.628677   4.412148   5.430487   5.581133   5.386316
    23  H    6.235546   6.247120   7.413793   7.595505   7.406924
    24  H    4.719840   4.384100   5.148252   5.244995   4.949849
    25  H    5.109913   4.664612   5.695152   5.682601   5.795980
    26  O    6.219773   6.825786   7.987305   8.494629   7.790286
    27  H    6.180621   6.980170   8.167208   8.773892   7.975958
    28  O    4.044842   4.706143   5.950934   6.529485   5.876549
    29  O    6.138949   5.558607   6.695745   6.536227   7.061699
    30  O    4.671708   4.050807   4.163482   4.129816   3.692552
    31  H    5.545478   5.053041   6.309695   6.237324   6.764899
    32  H    5.447595   4.640323   4.580391   4.331588   4.148094
    33  H    4.848841   4.434868   4.398382   4.504227   3.712466
    34  H    6.601435   5.832554   6.857687   6.553781   7.294477
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437904   0.000000
     8  H    2.460722   2.078573   0.000000
     9  H    3.600422   1.016907   2.890684   0.000000
    10  H    3.842635   1.009302   2.205906   1.624226   0.000000
    11  O    2.793916   3.626136   2.793326   4.085997   4.381720
    12  H    2.085411   3.866291   2.724014   4.276059   4.521568
    13  O    4.057410   2.637246   2.916343   3.172269   3.467989
    14  Cu   5.034140   2.033276   3.373920   2.518988   2.567319
    15  Cl   6.047896   3.433648   3.694382   4.303312   3.312663
    16  C    7.595219   4.639601   6.113480   4.760203   5.102869
    17  C    7.672567   4.411441   6.170895   4.380023   4.667363
    18  C    8.502526   5.379166   7.307187   5.081694   5.678222
    19  H    8.099375   5.238420   7.197465   4.796786   5.685384
    20  H    8.783065   5.596197   7.589715   5.228496   5.739759
    21  H    9.452043   6.346714   8.206206   6.104040   6.661338
    22  N    6.415498   3.061922   4.928272   3.021088   3.247002
    23  H    8.346912   4.985217   6.612593   5.084861   5.063140
    24  H    6.187805   3.017187   5.055369   2.640052   3.284945
    25  H    6.682464   3.251005   5.007242   3.313461   3.112740
    26  O    8.781835   5.926765   7.346635   6.017438   6.402567
    27  H    8.874436   6.256145   7.478355   6.420357   6.805548
    28  O    6.678958   3.990254   5.197208   4.268140   4.568406
    29  O    7.579503   4.305416   5.523378   4.661894   3.774402
    30  O    5.224324   2.978483   4.926352   2.037590   3.363151
    31  H    7.113826   3.953746   4.904760   4.501961   3.446780
    32  H    5.635280   3.568512   5.438980   2.628879   3.740623
    33  H    5.393622   3.570504   5.413003   2.616001   4.120621
    34  H    7.724207   4.618277   5.705756   4.955261   3.913923
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959383   0.000000
    13  O    2.168505   2.993461   0.000000
    14  Cu   4.023683   4.667491   2.031463   0.000000
    15  Cl   5.036035   5.588904   3.461806   2.462895   0.000000
    16  C    6.169022   6.978401   4.024780   2.753885   4.065473
    17  C    6.773734   7.460502   4.680706   2.920509   4.213920
    18  C    7.764297   8.421609   5.769611   4.166185   5.714133
    19  H    7.393074   8.028613   5.534525   4.192509   6.112074
    20  H    8.356764   8.936808   6.423703   4.673581   6.078596
    21  H    8.507503   9.224287   6.459485   4.944531   6.315388
    22  N    5.897589   6.462761   3.965736   2.033948   3.576070
    23  H    7.450064   8.135435   5.330680   3.476173   4.113430
    24  H    5.954595   6.442384   4.208724   2.524192   4.398114
    25  H    6.409772   6.901762   4.563615   2.552062   3.422220
    26  O    7.162626   8.022362   5.063805   4.019779   5.104899
    27  H    6.991492   7.898059   4.978619   4.294283   5.283066
    28  O    5.032208   5.875492   2.889888   2.015341   3.437058
    29  O    7.406125   7.837965   5.676737   3.769368   3.216678
    30  O    5.722835   5.963454   4.622045   3.645719   5.727620
    31  H    6.769787   7.216854   5.087834   3.330732   2.308249
    32  H    6.481976   6.629193   5.491997   4.441999   6.336129
    33  H    5.769284   6.023641   4.784932   4.097439   6.363490
    34  H    7.851622   8.186881   6.286503   4.454430   3.779286
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508610   0.000000
    18  C    2.522957   1.523554   0.000000
    19  H    2.807379   2.164712   1.086264   0.000000
    20  H    3.447429   2.139439   1.084525   1.764607   0.000000
    21  H    2.768007   2.159041   1.083458   1.763176   1.760444
    22  N    2.410850   1.468393   2.501465   2.781613   2.740509
    23  H    2.075714   1.088290   2.142234   3.052285   2.467913
    24  H    3.029826   2.068277   2.509354   2.465461   2.606777
    25  H    3.157636   2.044691   3.048328   3.529936   2.983314
    26  O    1.300256   2.372544   2.860634   3.186050   3.862918
    27  H    1.874333   3.216958   3.773598   3.962328   4.800888
    28  O    1.222822   2.400057   3.548316   3.623302   4.416716
    29  O    4.454534   3.504039   4.588211   5.300642   4.369312
    30  O    4.813175   4.094165   4.152649   3.652524   4.108833
    31  H    4.338057   3.688466   4.978987   5.622520   4.945774
    32  H    5.587658   4.692634   4.617697   4.181460   4.356665
    33  H    5.016334   4.469708   4.336924   3.619196   4.411174
    34  H    5.378416   4.366589   5.336999   6.017192   4.981970
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.431457   0.000000
    23  H    2.468692   2.082450   0.000000
    24  H    3.567452   1.014701   2.854727   0.000000
    25  H    3.933129   1.016703   2.169198   1.642794   0.000000
    26  O    2.589364   3.597701   2.667054   4.145296   4.280009
    27  H    3.496798   4.284558   3.513848   4.841144   5.000993
    28  O    3.938896   2.654202   2.975954   3.262716   3.422322
    29  O    5.250376   2.897802   2.998260   3.586546   1.956775
    30  O    5.204219   3.018755   4.938302   2.087834   3.438290
    31  H    5.630678   3.018357   3.253636   3.812374   2.253134
    32  H    5.671760   3.612795   5.439577   2.674519   3.826966
    33  H    5.315708   3.603484   5.419844   2.661521   4.186945
    34  H    6.038019   3.628889   3.892124   4.165554   2.633000
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963599   0.000000
    28  O    2.210085   2.301082   0.000000
    29  O    5.420985   6.085369   4.666118   0.000000
    30  O    5.893874   6.472305   4.768821   5.159733   0.000000
    31  H    5.355719   5.894173   4.321426   0.964667   5.351193
    32  H    6.646563   7.287140   5.631401   5.380224   0.956436
    33  H    5.989283   6.506859   4.961928   6.002700   0.956546
    34  H    6.363075   7.035802   5.550962   0.954908   5.474824
                   31         32         33         34
    31  H    0.000000
    32  H    5.687355   0.000000
    33  H    6.168585   1.526412   0.000000
    34  H    1.540023   5.553011   6.376778   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.703958   -0.379373   -0.966446
      2          6           0        2.887753    0.258091    0.398064
      3          6           0        3.909715    1.388473    0.425588
      4          1           0        3.942788    1.805210    1.426220
      5          1           0        3.646820    2.177424   -0.272354
      6          1           0        4.912172    1.038400    0.197926
      7          7           0        1.561601    0.671476    0.874848
      8          1           0        3.233200   -0.553362    1.036078
      9          1           0        1.406457    1.665516    0.726815
     10          1           0        1.492037    0.514315    1.869409
     11          8           0        3.743898   -0.636438   -1.708909
     12          1           0        4.573649   -0.344273   -1.326067
     13          8           0        1.601934   -0.700836   -1.376862
     14         29           0        0.068640   -0.299639   -0.106078
     15         17           0        0.028072   -2.382638    1.207437
     16          6           0       -2.404716   -0.324011   -1.316779
     17          6           0       -2.736362    0.513588   -0.106678
     18          6           0       -3.533892    1.762891   -0.459390
     19          1           0       -2.961014    2.419746   -1.107713
     20          1           0       -3.776427    2.297647    0.452425
     21          1           0       -4.457279    1.498660   -0.960807
     22          7           0       -1.485853    0.801091    0.607288
     23          1           0       -3.345957   -0.131402    0.523209
     24          1           0       -1.223003    1.777135    0.518592
     25          1           0       -1.607545    0.598185    1.596078
     26          8           0       -3.407407   -0.572631   -2.106376
     27          1           0       -3.137659   -1.141471   -2.835883
     28          8           0       -1.283377   -0.764346   -1.526535
     29          8           0       -1.890476   -0.624016    3.097791
     30          8           0        0.209222    3.295801    0.480703
     31          1           0       -1.296304   -1.305221    2.760890
     32          1           0        0.188540    3.951385    1.176800
     33          1           0        0.300942    3.784725   -0.336317
     34          1           0       -1.638521   -0.464434    4.004930
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4796517      0.2606532      0.2525305
 Leave Link  202 at Mon May 17 09:41:10 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1940.1509093276 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2680
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     167
 GePol: Fraction of low-weight points (<1% of avg)   =       6.23%
 GePol: Cavity surface area                          =    349.106 Ang**2
 GePol: Cavity volume                                =    361.098 Ang**3
 Leave Link  301 at Mon May 17 09:41:10 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.32D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.96D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon May 17 09:41:10 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon May 17 09:41:10 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97974235401    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon May 17 09:41:13 2021, MaxMem=  4294967296 cpu:        42.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21547200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2677.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.74D-15 for   2411   1382.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2677.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.66D-13 for   1925   1920.
 E= -2898.18761267987    
 DIIS: error= 4.99D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2898.18761267987     IErMin= 1 ErrMin= 4.99D-02
 ErrMax= 4.99D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D+01 BMatP= 1.83D+01
 IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.550 Goal=   None    Shift=    0.000
 Gap=     0.941 Goal=   None    Shift=    0.000
 GapD=    0.550 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.98D-01 MaxDP=7.58D+01              OVMax= 9.20D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.39D-01    CP:  1.77D+00
 E= -2898.97651386420     Delta-E=       -0.788901184334 Rises=F Damp=T
 DIIS: error= 2.61D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2898.97651386420     IErMin= 2 ErrMin= 2.61D-02
 ErrMax= 2.61D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D+00 BMatP= 1.83D+01
 IDIUse=3 WtCom= 7.39D-01 WtEn= 2.61D-01
 Coeff-Com:  0.245D+00 0.755D+00
 Coeff-En:   0.324D+00 0.676D+00
 Coeff:      0.266D+00 0.734D+00
 Gap=     0.636 Goal=   None    Shift=    0.000
 Gap=     0.006 Goal=   None    Shift=    0.000
 RMSDP=2.87D-01 MaxDP=5.66D+01 DE=-7.89D-01 OVMax= 6.91D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.54D-02    CP:  3.52D-01  1.61D-01
 E= -2900.27815461962     Delta-E=       -1.301640755411 Rises=F Damp=F
 DIIS: error= 1.11D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.27815461962     IErMin= 3 ErrMin= 1.11D-02
 ErrMax= 1.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-01 BMatP= 2.98D+00
 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
 Coeff-Com:  0.141D+00 0.895D-01 0.770D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.125D+00 0.796D-01 0.795D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=2.32D-02 MaxDP=4.59D+00 DE=-1.30D+00 OVMax= 1.07D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.29D-02    CP:  4.54D-01  1.83D-01  1.14D+00
 E= -2900.36875404198     Delta-E=       -0.090599422363 Rises=F Damp=F
 DIIS: error= 6.38D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.36875404198     IErMin= 4 ErrMin= 6.38D-03
 ErrMax= 6.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-01 BMatP= 7.35D-01
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.38D-02
 Coeff-Com:  0.193D-01-0.258D-01 0.406D+00 0.600D+00
 Coeff-En:   0.000D+00 0.000D+00 0.164D+00 0.836D+00
 Coeff:      0.180D-01-0.241D-01 0.391D+00 0.615D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=7.58D-03 MaxDP=1.54D+00 DE=-9.06D-02 OVMax= 4.81D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.50D-03    CP:  4.21D-01  1.64D-01  1.12D+00  8.14D-01
 E= -2900.40476727557     Delta-E=       -0.036013233590 Rises=F Damp=F
 DIIS: error= 1.67D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40476727557     IErMin= 5 ErrMin= 1.67D-03
 ErrMax= 1.67D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 2.32D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02
 Coeff-Com: -0.111D-01 0.116D-01 0.528D-01 0.146D+00 0.800D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.109D-01 0.114D-01 0.519D-01 0.144D+00 0.804D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=2.16D-01 DE=-3.60D-02 OVMax= 2.04D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.65D-04    CP:  4.16D-01  1.70D-01  1.13D+00  8.29D-01  9.23D-01
 E= -2900.40749680106     Delta-E=       -0.002729525493 Rises=F Damp=F
 DIIS: error= 8.65D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40749680106     IErMin= 6 ErrMin= 8.65D-04
 ErrMax= 8.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 1.14D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.65D-03
 Coeff-Com: -0.764D-02 0.212D-01-0.249D-01-0.260D-01 0.238D+00 0.800D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.757D-02 0.210D-01-0.246D-01-0.258D-01 0.236D+00 0.801D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.43D-03 MaxDP=2.24D-01 DE=-2.73D-03 OVMax= 1.06D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.31D-04    CP:  4.10D-01  1.72D-01  1.13D+00  7.93D-01  8.95D-01
                    CP:  1.47D+00
 E= -2900.40820354344     Delta-E=       -0.000706742382 Rises=F Damp=F
 DIIS: error= 2.52D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40820354344     IErMin= 7 ErrMin= 2.52D-04
 ErrMax= 2.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-04 BMatP= 3.08D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03
 Coeff-Com: -0.986D-03 0.479D-02-0.173D-01-0.271D-01-0.117D+00 0.177D+00
 Coeff-Com:  0.980D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.983D-03 0.478D-02-0.172D-01-0.270D-01-0.117D+00 0.177D+00
 Coeff:      0.980D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.15D-04 MaxDP=1.11D-01 DE=-7.07D-04 OVMax= 8.66D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  4.08D-01  1.74D-01  1.13D+00  7.97D-01  8.86D-01
                    CP:  1.77D+00  1.44D+00
 E= -2900.40836876480     Delta-E=       -0.000165221359 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40836876480     IErMin= 8 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-05 BMatP= 2.93D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com:  0.594D-03-0.897D-03-0.505D-02-0.770D-02-0.888D-01-0.339D-01
 Coeff-Com:  0.465D+00 0.671D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.594D-03-0.896D-03-0.504D-02-0.769D-02-0.887D-01-0.339D-01
 Coeff:      0.464D+00 0.671D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.31D-04 MaxDP=3.14D-02 DE=-1.65D-04 OVMax= 2.69D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.49D-05    CP:  4.08D-01  1.74D-01  1.13D+00  7.98D-01  8.83D-01
                    CP:  1.84D+00  1.56D+00  1.14D+00
 E= -2900.40839385449     Delta-E=       -0.000025089688 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40839385449     IErMin= 9 ErrMin= 3.76D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 6.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-03-0.246D-03 0.200D-03-0.924D-04-0.281D-02-0.185D-01
 Coeff-Com: -0.173D-01 0.176D+00 0.862D+00
 Coeff:      0.286D-03-0.246D-03 0.200D-03-0.924D-04-0.281D-02-0.185D-01
 Coeff:     -0.173D-01 0.176D+00 0.862D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.26D-05 MaxDP=1.93D-02 DE=-2.51D-05 OVMax= 8.65D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.40D-05    CP:  4.07D-01  1.73D-01  1.13D+00  7.96D-01  8.86D-01
                    CP:  1.83D+00  1.53D+00  1.23D+00  1.28D+00
 E= -2900.40839805773     Delta-E=       -0.000004203236 Rises=F Damp=F
 DIIS: error= 3.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40839805773     IErMin=10 ErrMin= 3.01D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 8.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-04 0.433D-04 0.151D-02 0.188D-02 0.180D-01-0.557D-02
 Coeff-Com: -0.112D+00-0.708D-01 0.336D+00 0.830D+00
 Coeff:     -0.412D-04 0.433D-04 0.151D-02 0.188D-02 0.180D-01-0.557D-02
 Coeff:     -0.112D+00-0.708D-01 0.336D+00 0.830D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=5.73D-03 DE=-4.20D-06 OVMax= 6.64D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  4.07D-01  1.73D-01  1.13D+00  7.96D-01  8.85D-01
                    CP:  1.83D+00  1.55D+00  1.30D+00  1.46D+00  1.39D+00
 E= -2900.40840000066     Delta-E=       -0.000001942937 Rises=F Damp=F
 DIIS: error= 2.64D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40840000066     IErMin=11 ErrMin= 2.64D-05
 ErrMax= 2.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-07 BMatP= 2.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-04 0.755D-04 0.564D-03 0.750D-03 0.259D-02-0.439D-02
 Coeff-Com: -0.172D-01-0.346D-01-0.925D-01 0.191D+00 0.954D+00
 Coeff:     -0.467D-04 0.755D-04 0.564D-03 0.750D-03 0.259D-02-0.439D-02
 Coeff:     -0.172D-01-0.346D-01-0.925D-01 0.191D+00 0.954D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.56D-05 MaxDP=5.59D-03 DE=-1.94D-06 OVMax= 5.37D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.43D-06    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.83D-01
                    CP:  1.82D+00  1.56D+00  1.32D+00  1.49D+00  1.63D+00
                    CP:  1.51D+00
 E= -2900.40840101127     Delta-E=       -0.000001010610 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40840101127     IErMin=12 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 9.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-05-0.299D-04-0.278D-03-0.262D-03-0.389D-02 0.146D-02
 Coeff-Com:  0.254D-01 0.110D-01-0.881D-01-0.209D+00 0.108D+00 0.116D+01
 Coeff:      0.169D-05-0.299D-04-0.278D-03-0.262D-03-0.389D-02 0.146D-02
 Coeff:      0.254D-01 0.110D-01-0.881D-01-0.209D+00 0.108D+00 0.116D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.21D-03 DE=-1.01D-06 OVMax= 5.51D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.17D-06    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.82D-01
                    CP:  1.82D+00  1.55D+00  1.31D+00  1.50D+00  1.80D+00
                    CP:  1.86D+00  1.44D+00
 E= -2900.40840183247     Delta-E=       -0.000000821194 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40840183247     IErMin=13 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 3.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-04-0.665D-04-0.391D-03-0.528D-03-0.876D-03 0.471D-02
 Coeff-Com:  0.834D-02 0.109D-01 0.410D-01-0.113D+00-0.476D+00-0.230D-01
 Coeff-Com:  0.155D+01
 Coeff:      0.267D-04-0.665D-04-0.391D-03-0.528D-03-0.876D-03 0.471D-02
 Coeff:      0.834D-02 0.109D-01 0.410D-01-0.113D+00-0.476D+00-0.230D-01
 Coeff:      0.155D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=2.60D-03 DE=-8.21D-07 OVMax= 7.51D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.82D-01
                    CP:  1.82D+00  1.53D+00  1.29D+00  1.47D+00  1.98D+00
                    CP:  2.30D+00  2.03D+00  2.37D+00
 E= -2900.40840272969     Delta-E=       -0.000000897223 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40840272969     IErMin=14 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 2.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D-05 0.316D-04 0.848D-04-0.254D-04 0.238D-02 0.464D-03
 Coeff-Com: -0.156D-01-0.767D-02 0.578D-01 0.139D+00-0.113D+00-0.908D+00
 Coeff-Com:  0.220D+00 0.162D+01
 Coeff:      0.966D-05 0.316D-04 0.848D-04-0.254D-04 0.238D-02 0.464D-03
 Coeff:     -0.156D-01-0.767D-02 0.578D-01 0.139D+00-0.113D+00-0.908D+00
 Coeff:      0.220D+00 0.162D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=2.36D-03 DE=-8.97D-07 OVMax= 9.35D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.76D-06    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.82D-01
                    CP:  1.81D+00  1.51D+00  1.26D+00  1.42D+00  2.12D+00
                    CP:  2.69D+00  2.64D+00  3.00D+00  2.57D+00
 E= -2900.40840345876     Delta-E=       -0.000000729075 Rises=F Damp=F
 DIIS: error= 7.65D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40840345876     IErMin=15 ErrMin= 7.65D-06
 ErrMax= 7.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.634D-05 0.330D-04 0.214D-03 0.312D-03 0.158D-03-0.367D-02
 Coeff-Com: -0.539D-02-0.283D-02-0.931D-02 0.737D-01 0.199D+00-0.171D+00
 Coeff-Com: -0.755D+00 0.405D+00 0.127D+01
 Coeff:     -0.634D-05 0.330D-04 0.214D-03 0.312D-03 0.158D-03-0.367D-02
 Coeff:     -0.539D-02-0.283D-02-0.931D-02 0.737D-01 0.199D+00-0.171D+00
 Coeff:     -0.755D+00 0.405D+00 0.127D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=2.68D-03 DE=-7.29D-07 OVMax= 6.59D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.83D-01
                    CP:  1.82D+00  1.50D+00  1.24D+00  1.39D+00  2.23D+00
                    CP:  2.84D+00  2.90D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2900.40840374033     Delta-E=       -0.000000281570 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40840374033     IErMin=16 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 6.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.782D-05 0.263D-06 0.601D-04 0.158D-03-0.766D-03-0.162D-02
 Coeff-Com:  0.385D-02 0.240D-02-0.210D-01-0.296D-01 0.978D-01 0.305D+00
 Coeff-Com: -0.322D+00-0.537D+00 0.392D+00 0.111D+01
 Coeff:     -0.782D-05 0.263D-06 0.601D-04 0.158D-03-0.766D-03-0.162D-02
 Coeff:      0.385D-02 0.240D-02-0.210D-01-0.296D-01 0.978D-01 0.305D+00
 Coeff:     -0.322D+00-0.537D+00 0.392D+00 0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.19D-06 MaxDP=8.55D-04 DE=-2.82D-07 OVMax= 3.56D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.83D-01
                    CP:  1.82D+00  1.49D+00  1.23D+00  1.38D+00  2.28D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.74D+00
 E= -2900.40840381644     Delta-E=       -0.000000076109 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40840381644     IErMin=17 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-06-0.966D-05-0.373D-04-0.682D-04 0.111D-03 0.103D-02
 Coeff-Com:  0.121D-02 0.961D-04 0.277D-02-0.225D-01-0.482D-01 0.885D-01
 Coeff-Com:  0.195D+00-0.224D+00-0.339D+00 0.212D+00 0.113D+01
 Coeff:     -0.230D-06-0.966D-05-0.373D-04-0.682D-04 0.111D-03 0.103D-02
 Coeff:      0.121D-02 0.961D-04 0.277D-02-0.225D-01-0.482D-01 0.885D-01
 Coeff:      0.195D+00-0.224D+00-0.339D+00 0.212D+00 0.113D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.60D-06 MaxDP=4.07D-04 DE=-7.61D-08 OVMax= 1.46D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.84D-07    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.82D-01
                    CP:  1.82D+00  1.49D+00  1.23D+00  1.37D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  2.05D+00  1.71D+00
 E= -2900.40840383291     Delta-E=       -0.000000016462 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40840383291     IErMin=18 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 6.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05-0.362D-05-0.336D-04-0.767D-04 0.240D-03 0.933D-03
 Coeff-Com: -0.375D-03-0.868D-03 0.520D-02-0.277D-02-0.402D-01-0.404D-01
 Coeff-Com:  0.158D+00 0.479D-01-0.235D+00-0.216D+00 0.439D+00 0.884D+00
 Coeff:      0.166D-05-0.362D-05-0.336D-04-0.767D-04 0.240D-03 0.933D-03
 Coeff:     -0.375D-03-0.868D-03 0.520D-02-0.277D-02-0.402D-01-0.404D-01
 Coeff:      0.158D+00 0.479D-01-0.235D+00-0.216D+00 0.439D+00 0.884D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.44D-04 DE=-1.65D-08 OVMax= 5.82D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.84D-07    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.82D-01
                    CP:  1.81D+00  1.49D+00  1.23D+00  1.37D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.90D+00  1.46D+00
 E= -2900.40840383658     Delta-E=       -0.000000003676 Rises=F Damp=F
 DIIS: error= 9.30D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40840383658     IErMin=19 ErrMin= 9.30D-07
 ErrMax= 9.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-10 BMatP= 2.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-06 0.169D-05-0.624D-05-0.135D-04 0.601D-04 0.143D-03
 Coeff-Com: -0.437D-03-0.389D-03 0.111D-02 0.440D-02-0.253D-02-0.413D-01
 Coeff-Com:  0.942D-02 0.883D-01-0.305D-02-0.159D+00-0.153D+00 0.388D+00
 Coeff-Com:  0.868D+00
 Coeff:      0.533D-06 0.169D-05-0.624D-05-0.135D-04 0.601D-04 0.143D-03
 Coeff:     -0.437D-03-0.389D-03 0.111D-02 0.440D-02-0.253D-02-0.413D-01
 Coeff:      0.942D-02 0.883D-01-0.305D-02-0.159D+00-0.153D+00 0.388D+00
 Coeff:      0.868D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.85D-07 MaxDP=5.83D-05 DE=-3.68D-09 OVMax= 3.11D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  4.07D-01  1.74D-01  1.13D+00  7.95D-01  8.82D-01
                    CP:  1.81D+00  1.49D+00  1.23D+00  1.37D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.97D+00  1.74D+00  1.62D+00
 E= -2900.40840383816     Delta-E=       -0.000000001582 Rises=F Damp=F
 DIIS: error= 8.26D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40840383816     IErMin=20 ErrMin= 8.26D-07
 ErrMax= 8.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 9.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-06 0.160D-05 0.841D-05 0.247D-04-0.110D-03-0.327D-03
 Coeff-Com:  0.225D-03 0.538D-03-0.146D-02-0.921D-04 0.104D-01 0.143D-01
 Coeff-Com: -0.470D-01-0.129D-01 0.671D-01 0.704D-01-0.135D+00-0.309D+00
 Coeff-Com:  0.550D-02 0.134D+01
 Coeff:     -0.290D-06 0.160D-05 0.841D-05 0.247D-04-0.110D-03-0.327D-03
 Coeff:      0.225D-03 0.538D-03-0.146D-02-0.921D-04 0.104D-01 0.143D-01
 Coeff:     -0.470D-01-0.129D-01 0.671D-01 0.704D-01-0.135D+00-0.309D+00
 Coeff:      0.550D-02 0.134D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.19D-07 MaxDP=8.06D-05 DE=-1.58D-09 OVMax= 2.95D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40840383883     Delta-E=       -0.000000000671 Rises=F Damp=F
 DIIS: error= 6.97D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40840383883     IErMin=20 ErrMin= 6.97D-07
 ErrMax= 6.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 4.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05 0.487D-05 0.830D-05-0.337D-04-0.117D-03 0.153D-03
 Coeff-Com:  0.278D-03-0.235D-03-0.137D-02 0.118D-02 0.169D-01-0.770D-02
 Coeff-Com: -0.369D-01 0.835D-02 0.762D-01 0.509D-01-0.212D+00-0.379D+00
 Coeff-Com:  0.130D+00 0.135D+01
 Coeff:     -0.109D-05 0.487D-05 0.830D-05-0.337D-04-0.117D-03 0.153D-03
 Coeff:      0.278D-03-0.235D-03-0.137D-02 0.118D-02 0.169D-01-0.770D-02
 Coeff:     -0.369D-01 0.835D-02 0.762D-01 0.509D-01-0.212D+00-0.379D+00
 Coeff:      0.130D+00 0.135D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.04D-07 MaxDP=8.67D-05 DE=-6.71D-10 OVMax= 3.20D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.82D-07    CP:  1.00D+00
 E= -2900.40840383994     Delta-E=       -0.000000001101 Rises=F Damp=F
 DIIS: error= 5.62D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40840383994     IErMin=20 ErrMin= 5.62D-07
 ErrMax= 5.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 3.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-05-0.226D-04 0.138D-03 0.328D-03-0.292D-03-0.639D-03
 Coeff-Com:  0.117D-02 0.747D-03-0.713D-02-0.114D-01 0.385D-01 0.328D-02
 Coeff-Com: -0.583D-01-0.451D-01 0.146D+00 0.242D+00-0.120D+00-0.136D+01
 Coeff-Com:  0.496D+00 0.167D+01
 Coeff:     -0.537D-05-0.226D-04 0.138D-03 0.328D-03-0.292D-03-0.639D-03
 Coeff:      0.117D-02 0.747D-03-0.713D-02-0.114D-01 0.385D-01 0.328D-02
 Coeff:     -0.583D-01-0.451D-01 0.146D+00 0.242D+00-0.120D+00-0.136D+01
 Coeff:      0.496D+00 0.167D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.24D-07 MaxDP=1.17D-04 DE=-1.10D-09 OVMax= 5.10D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  1.00D+00  2.51D+00
 E= -2900.40840384134     Delta-E=       -0.000000001405 Rises=F Damp=F
 DIIS: error= 3.48D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40840384134     IErMin=20 ErrMin= 3.48D-07
 ErrMax= 3.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 2.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-06 0.306D-04 0.664D-04-0.195D-03-0.315D-03-0.840D-04
 Coeff-Com:  0.102D-02 0.136D-02-0.112D-01 0.160D-02 0.271D-01-0.640D-02
 Coeff-Com: -0.555D-01-0.328D-01 0.179D+00 0.298D+00-0.240D+00-0.110D+01
 Coeff-Com:  0.200D+00 0.174D+01
 Coeff:      0.377D-06 0.306D-04 0.664D-04-0.195D-03-0.315D-03-0.840D-04
 Coeff:      0.102D-02 0.136D-02-0.112D-01 0.160D-02 0.271D-01-0.640D-02
 Coeff:     -0.555D-01-0.328D-01 0.179D+00 0.298D+00-0.240D+00-0.110D+01
 Coeff:      0.200D+00 0.174D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=9.16D-05 DE=-1.41D-09 OVMax= 5.64D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.12D-07    CP:  1.00D+00  3.00D+00  1.18D+00
 E= -2900.40840384210     Delta-E=       -0.000000000760 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40840384210     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 9.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.846D-05-0.766D-05-0.548D-04-0.361D-04 0.128D-03 0.473D-03
 Coeff-Com:  0.934D-04-0.498D-02-0.115D-02 0.134D-01 0.354D-03-0.177D-01
 Coeff-Com: -0.264D-01 0.295D-01 0.120D+00 0.152D+00-0.418D+00-0.301D+00
 Coeff-Com:  0.458D+00 0.994D+00
 Coeff:     -0.846D-05-0.766D-05-0.548D-04-0.361D-04 0.128D-03 0.473D-03
 Coeff:      0.934D-04-0.498D-02-0.115D-02 0.134D-01 0.354D-03-0.177D-01
 Coeff:     -0.264D-01 0.295D-01 0.120D+00 0.152D+00-0.418D+00-0.301D+00
 Coeff:      0.458D+00 0.994D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.47D-07 MaxDP=3.74D-05 DE=-7.60D-10 OVMax= 1.89D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.15D-08    CP:  1.00D+00  3.00D+00  1.33D+00  1.46D+00
 E= -2900.40840384235     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 3.06D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40840384235     IErMin=20 ErrMin= 3.06D-08
 ErrMax= 3.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-05-0.105D-04 0.358D-04 0.206D-03-0.128D-03-0.981D-03
 Coeff-Com: -0.794D-05 0.122D-02 0.182D-03-0.410D-03 0.229D-02-0.258D-02
 Coeff-Com: -0.183D-01-0.800D-02 0.921D-01 0.410D-01-0.129D+00-0.140D+00
 Coeff-Com:  0.279D+00 0.882D+00
 Coeff:     -0.798D-05-0.105D-04 0.358D-04 0.206D-03-0.128D-03-0.981D-03
 Coeff:     -0.794D-05 0.122D-02 0.182D-03-0.410D-03 0.229D-02-0.258D-02
 Coeff:     -0.183D-01-0.800D-02 0.921D-01 0.410D-01-0.129D+00-0.140D+00
 Coeff:      0.279D+00 0.882D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.79D-08 MaxDP=1.30D-05 DE=-2.47D-10 OVMax= 3.73D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  3.00D+00  1.37D+00  1.55D+00  1.48D+00
 E= -2900.40840384232     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40840384235     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-13 BMatP= 3.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.162D-04-0.891D-05-0.108D-03-0.154D-03 0.107D-02
 Coeff-Com:  0.521D-03-0.287D-02-0.563D-03 0.400D-02 0.658D-02-0.844D-02
 Coeff-Com: -0.275D-01-0.203D-01 0.979D-01 0.352D-01-0.123D+00-0.115D+00
 Coeff-Com:  0.176D+00 0.976D+00
 Coeff:      0.176D-04 0.162D-04-0.891D-05-0.108D-03-0.154D-03 0.107D-02
 Coeff:      0.521D-03-0.287D-02-0.563D-03 0.400D-02 0.658D-02-0.844D-02
 Coeff:     -0.275D-01-0.203D-01 0.979D-01 0.352D-01-0.123D+00-0.115D+00
 Coeff:      0.176D+00 0.976D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=4.97D-06 DE= 2.46D-11 OVMax= 6.63D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  3.00D+00  1.31D+00  1.57D+00  1.62D+00
                    CP:  1.41D+00
 E= -2900.40840384220     Delta-E=        0.000000000120 Rises=F Damp=F
 DIIS: error= 9.24D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40840384235     IErMin=20 ErrMin= 9.24D-09
 ErrMax= 9.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 5.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-05-0.190D-04 0.259D-04 0.120D-03 0.183D-03-0.230D-03
 Coeff-Com: -0.578D-03 0.266D-03 0.708D-03 0.111D-02-0.583D-03-0.474D-02
 Coeff-Com: -0.123D-01 0.158D-01 0.212D-01-0.905D-02-0.633D-01-0.747D-01
 Coeff-Com:  0.241D+00 0.885D+00
 Coeff:     -0.104D-05-0.190D-04 0.259D-04 0.120D-03 0.183D-03-0.230D-03
 Coeff:     -0.578D-03 0.266D-03 0.708D-03 0.111D-02-0.583D-03-0.474D-02
 Coeff:     -0.123D-01 0.158D-01 0.212D-01-0.905D-02-0.633D-01-0.747D-01
 Coeff:      0.241D+00 0.885D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-08 MaxDP=1.76D-06 DE= 1.20D-10 OVMax= 3.03D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.71D-09    CP:  1.00D+00  3.00D+00  1.28D+00  1.57D+00  1.63D+00
                    CP:  1.58D+00  1.31D+00
 E= -2900.40840384232     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 8.13D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40840384235     IErMin=20 ErrMin= 8.13D-09
 ErrMax= 8.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-14 BMatP= 1.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-05-0.226D-05 0.518D-04-0.113D-03-0.151D-03 0.425D-03
 Coeff-Com:  0.163D-03-0.632D-03-0.123D-02 0.149D-02 0.511D-02 0.314D-02
 Coeff-Com: -0.198D-01-0.444D-02 0.271D-01 0.173D-01-0.570D-01-0.244D+00
 Coeff-Com:  0.113D+00 0.116D+01
 Coeff:     -0.886D-05-0.226D-05 0.518D-04-0.113D-03-0.151D-03 0.425D-03
 Coeff:      0.163D-03-0.632D-03-0.123D-02 0.149D-02 0.511D-02 0.314D-02
 Coeff:     -0.198D-01-0.444D-02 0.271D-01 0.173D-01-0.570D-01-0.244D+00
 Coeff:      0.113D+00 0.116D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.13D-09 MaxDP=8.99D-07 DE=-1.19D-10 OVMax= 3.72D-07

 Error on total polarization charges =  0.01488
 SCF Done:  E(UBHandHLYP) =  -2900.40840384     A.U. after   28 cycles
            NFock= 28  Conv=0.51D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890817875450D+03 PE=-1.074751458938D+04 EE= 3.016137400763D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon May 17 09:47:24 2021, MaxMem=  4294967296 cpu:      5898.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16081027D+03


 **** Warning!!: The largest beta MO coefficient is  0.16021573D+03

 Leave Link  801 at Mon May 17 09:47:25 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon May 17 09:47:25 2021, MaxMem=  4294967296 cpu:        13.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon May 17 09:47:26 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     277
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon May 17 09:54:36 2021, MaxMem=  4294967296 cpu:      6864.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D+02 1.93D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.16D+01 7.02D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-01 6.10D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 4.40D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.28D-05 5.02D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.75D-07 3.06D-05.
     98 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 1.91D-09 2.51D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.51D-11 1.93D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.28D-13 2.44D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 5.10D-15 4.58D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.47D-15 6.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon May 17 10:25:08 2021, MaxMem=  4294967296 cpu:     29276.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41976-102.73668 -39.82239 -34.88651 -34.88255
 Alpha  occ. eigenvalues --  -34.84876 -19.80093 -19.79876 -19.76055 -19.75760
 Alpha  occ. eigenvalues --  -19.73718 -19.71542 -14.87153 -14.85847 -10.79498
 Alpha  occ. eigenvalues --  -10.79217 -10.68530 -10.67602 -10.61508 -10.60570
 Alpha  occ. eigenvalues --   -9.81375  -7.46294  -7.46199  -7.46167  -4.80514
 Alpha  occ. eigenvalues --   -3.25512  -3.24747  -3.17995  -1.32012  -1.31822
 Alpha  occ. eigenvalues --   -1.22655  -1.22273  -1.18151  -1.16012  -1.08418
 Alpha  occ. eigenvalues --   -1.07310  -0.90744  -0.90377  -0.84977  -0.80787
 Alpha  occ. eigenvalues --   -0.80519  -0.76816  -0.73723  -0.67488  -0.66830
 Alpha  occ. eigenvalues --   -0.65240  -0.64644  -0.64039  -0.62638  -0.62422
 Alpha  occ. eigenvalues --   -0.61004  -0.59504  -0.59246  -0.58405  -0.57983
 Alpha  occ. eigenvalues --   -0.56289  -0.55290  -0.54660  -0.54244  -0.53798
 Alpha  occ. eigenvalues --   -0.52276  -0.52082  -0.50706  -0.50087  -0.49807
 Alpha  occ. eigenvalues --   -0.48940  -0.48226  -0.47476  -0.46152  -0.45351
 Alpha  occ. eigenvalues --   -0.44964  -0.44263  -0.43464  -0.42538  -0.42338
 Alpha  occ. eigenvalues --   -0.41222  -0.40572  -0.37303  -0.34164  -0.33639
 Alpha  occ. eigenvalues --   -0.33296
 Alpha virt. eigenvalues --   -0.00952   0.00321   0.00684   0.01171   0.01774
 Alpha virt. eigenvalues --    0.02000   0.03367   0.03678   0.04083   0.04639
 Alpha virt. eigenvalues --    0.04878   0.05066   0.05769   0.06184   0.06838
 Alpha virt. eigenvalues --    0.07004   0.07833   0.07987   0.08743   0.08973
 Alpha virt. eigenvalues --    0.09361   0.09857   0.10364   0.10660   0.11212
 Alpha virt. eigenvalues --    0.11471   0.12154   0.12638   0.12879   0.13427
 Alpha virt. eigenvalues --    0.13710   0.13822   0.14205   0.14495   0.14844
 Alpha virt. eigenvalues --    0.15243   0.15588   0.16121   0.16369   0.16505
 Alpha virt. eigenvalues --    0.17017   0.17079   0.17223   0.17844   0.18381
 Alpha virt. eigenvalues --    0.18841   0.19141   0.19282   0.19881   0.20394
 Alpha virt. eigenvalues --    0.20766   0.20957   0.21618   0.21940   0.22183
 Alpha virt. eigenvalues --    0.22625   0.23133   0.23733   0.24062   0.24653
 Alpha virt. eigenvalues --    0.24873   0.25542   0.26019   0.26479   0.26540
 Alpha virt. eigenvalues --    0.27145   0.27384   0.27822   0.27879   0.28358
 Alpha virt. eigenvalues --    0.28858   0.29055   0.29381   0.29984   0.30063
 Alpha virt. eigenvalues --    0.30747   0.31541   0.31680   0.32033   0.32912
 Alpha virt. eigenvalues --    0.33057   0.33871   0.34001   0.34778   0.34922
 Alpha virt. eigenvalues --    0.35493   0.36098   0.36250   0.36710   0.37689
 Alpha virt. eigenvalues --    0.38006   0.38398   0.38888   0.39177   0.39552
 Alpha virt. eigenvalues --    0.40232   0.40471   0.41247   0.42158   0.43030
 Alpha virt. eigenvalues --    0.43613   0.44066   0.45081   0.45581   0.46136
 Alpha virt. eigenvalues --    0.46556   0.47110   0.47499   0.48866   0.49136
 Alpha virt. eigenvalues --    0.50573   0.51028   0.52369   0.53679   0.55167
 Alpha virt. eigenvalues --    0.56018   0.56766   0.58661   0.59457   0.59752
 Alpha virt. eigenvalues --    0.60917   0.63848   0.65306   0.73842   0.75158
 Alpha virt. eigenvalues --    0.76040   0.77259   0.78216   0.80406   0.81288
 Alpha virt. eigenvalues --    0.81736   0.83315   0.83833   0.84637   0.85947
 Alpha virt. eigenvalues --    0.86996   0.87696   0.88671   0.89373   0.89815
 Alpha virt. eigenvalues --    0.91666   0.91985   0.95554   0.97463   0.98414
 Alpha virt. eigenvalues --    0.99866   1.00918   1.02597   1.03440   1.04610
 Alpha virt. eigenvalues --    1.04967   1.07125   1.07482   1.08256   1.08672
 Alpha virt. eigenvalues --    1.10359   1.10885   1.11548   1.12459   1.12644
 Alpha virt. eigenvalues --    1.14748   1.15774   1.16250   1.16977   1.17404
 Alpha virt. eigenvalues --    1.17935   1.19083   1.20272   1.21107   1.23713
 Alpha virt. eigenvalues --    1.24433   1.24832   1.25289   1.26066   1.28097
 Alpha virt. eigenvalues --    1.28423   1.29455   1.29885   1.30206   1.31364
 Alpha virt. eigenvalues --    1.32363   1.33416   1.33666   1.34297   1.34946
 Alpha virt. eigenvalues --    1.35853   1.36760   1.37783   1.38392   1.39884
 Alpha virt. eigenvalues --    1.41694   1.41959   1.43301   1.44268   1.45282
 Alpha virt. eigenvalues --    1.46958   1.47137   1.48507   1.50407   1.51977
 Alpha virt. eigenvalues --    1.53570   1.55607   1.58216   1.58842   1.60465
 Alpha virt. eigenvalues --    1.61479   1.62806   1.64926   1.66793   1.67743
 Alpha virt. eigenvalues --    1.68204   1.69676   1.70172   1.72161   1.72754
 Alpha virt. eigenvalues --    1.73382   1.75803   1.77991   1.79018   1.80941
 Alpha virt. eigenvalues --    1.82333   1.83128   1.85298   1.88169   1.89604
 Alpha virt. eigenvalues --    1.92241   1.93550   1.93965   1.94707   1.95222
 Alpha virt. eigenvalues --    1.96470   1.98906   2.00124   2.00731   2.01552
 Alpha virt. eigenvalues --    2.04539   2.06497   2.07993   2.09914   2.12289
 Alpha virt. eigenvalues --    2.13650   2.14506   2.15242   2.15412   2.16315
 Alpha virt. eigenvalues --    2.16770   2.19895   2.20716   2.22592   2.23540
 Alpha virt. eigenvalues --    2.26370   2.27156   2.27973   2.28694   2.32686
 Alpha virt. eigenvalues --    2.35886   2.36993   2.37149   2.38096   2.39535
 Alpha virt. eigenvalues --    2.39701   2.40910   2.41397   2.43121   2.43829
 Alpha virt. eigenvalues --    2.44780   2.45454   2.46185   2.47682   2.48336
 Alpha virt. eigenvalues --    2.49708   2.50175   2.50835   2.51655   2.54769
 Alpha virt. eigenvalues --    2.55964   2.57643   2.58794   2.60730   2.61408
 Alpha virt. eigenvalues --    2.62609   2.63391   2.65333   2.67029   2.68082
 Alpha virt. eigenvalues --    2.68937   2.69308   2.69965   2.72021   2.73033
 Alpha virt. eigenvalues --    2.73874   2.74626   2.75897   2.76892   2.77234
 Alpha virt. eigenvalues --    2.77606   2.79234   2.80181   2.81321   2.83285
 Alpha virt. eigenvalues --    2.85088   2.85623   2.86381   2.88160   2.90216
 Alpha virt. eigenvalues --    2.94536   2.94947   2.96217   2.97510   3.00166
 Alpha virt. eigenvalues --    3.01732   3.02125   3.02954   3.03869   3.05083
 Alpha virt. eigenvalues --    3.07312   3.08969   3.12796   3.15849   3.17544
 Alpha virt. eigenvalues --    3.17728   3.18704   3.20330   3.22334   3.23387
 Alpha virt. eigenvalues --    3.36762   3.39339   3.40821   3.42004   3.50874
 Alpha virt. eigenvalues --    3.53354   3.53939   3.55388   3.58317   3.59533
 Alpha virt. eigenvalues --    3.60725   3.61694   3.63994   3.65986   3.67742
 Alpha virt. eigenvalues --    3.69065   3.70257   3.72452   3.73704   3.79251
 Alpha virt. eigenvalues --    3.99356   4.14806   4.25640   4.44379   4.46506
 Alpha virt. eigenvalues --    4.48784   4.53219   4.58664   4.63357   4.65462
 Alpha virt. eigenvalues --    4.67302   4.71572   4.72604   4.78027   4.94237
 Alpha virt. eigenvalues --    4.95723   4.97818   5.00624  40.81814
  Beta  occ. eigenvalues -- -325.41935-102.73670 -39.79308 -34.84979 -34.84854
  Beta  occ. eigenvalues --  -34.84098 -19.80091 -19.79871 -19.75889 -19.75612
  Beta  occ. eigenvalues --  -19.73719 -19.71542 -14.86929 -14.85629 -10.79500
  Beta  occ. eigenvalues --  -10.79220 -10.68535 -10.67607 -10.61504 -10.60567
  Beta  occ. eigenvalues --   -9.81377  -7.46298  -7.46201  -7.46169  -4.73859
  Beta  occ. eigenvalues --   -3.15937  -3.14950  -3.14845  -1.31903  -1.31732
  Beta  occ. eigenvalues --   -1.22442  -1.22023  -1.18152  -1.16013  -1.08042
  Beta  occ. eigenvalues --   -1.06933  -0.90634  -0.90243  -0.84979  -0.80748
  Beta  occ. eigenvalues --   -0.80449  -0.76635  -0.73559  -0.66688  -0.66143
  Beta  occ. eigenvalues --   -0.65061  -0.64038  -0.62528  -0.62361  -0.61985
  Beta  occ. eigenvalues --   -0.60435  -0.58934  -0.57947  -0.57794  -0.55882
  Beta  occ. eigenvalues --   -0.54188  -0.53624  -0.52550  -0.51675  -0.51551
  Beta  occ. eigenvalues --   -0.50559  -0.50123  -0.49884  -0.49345  -0.48739
  Beta  occ. eigenvalues --   -0.48306  -0.47437  -0.46126  -0.45270  -0.44674
  Beta  occ. eigenvalues --   -0.44348  -0.43250  -0.42597  -0.42231  -0.41799
  Beta  occ. eigenvalues --   -0.40673  -0.40059  -0.33830  -0.33535  -0.33273
  Beta virt. eigenvalues --   -0.03117  -0.00934   0.00365   0.00703   0.01177
  Beta virt. eigenvalues --    0.01785   0.02013   0.03373   0.03728   0.04091
  Beta virt. eigenvalues --    0.04652   0.04886   0.05078   0.05774   0.06188
  Beta virt. eigenvalues --    0.06849   0.07032   0.07853   0.08000   0.08752
  Beta virt. eigenvalues --    0.08980   0.09374   0.09864   0.10375   0.10678
  Beta virt. eigenvalues --    0.11233   0.11480   0.12200   0.12651   0.12890
  Beta virt. eigenvalues --    0.13444   0.13720   0.13845   0.14217   0.14512
  Beta virt. eigenvalues --    0.14873   0.15359   0.15611   0.16158   0.16418
  Beta virt. eigenvalues --    0.16563   0.17022   0.17101   0.17252   0.17894
  Beta virt. eigenvalues --    0.18394   0.18891   0.19194   0.19298   0.19896
  Beta virt. eigenvalues --    0.20429   0.20783   0.20979   0.21651   0.21964
  Beta virt. eigenvalues --    0.22224   0.22657   0.23210   0.23762   0.24094
  Beta virt. eigenvalues --    0.24724   0.24899   0.25610   0.26065   0.26514
  Beta virt. eigenvalues --    0.26572   0.27206   0.27404   0.27880   0.27938
  Beta virt. eigenvalues --    0.28442   0.28983   0.29119   0.29406   0.30021
  Beta virt. eigenvalues --    0.30101   0.30785   0.31575   0.31708   0.32059
  Beta virt. eigenvalues --    0.32928   0.33071   0.33919   0.34034   0.34824
  Beta virt. eigenvalues --    0.34958   0.35508   0.36128   0.36284   0.36737
  Beta virt. eigenvalues --    0.37783   0.38083   0.38438   0.38904   0.39238
  Beta virt. eigenvalues --    0.39600   0.40263   0.40526   0.41339   0.42198
  Beta virt. eigenvalues --    0.43077   0.43786   0.44134   0.45120   0.45657
  Beta virt. eigenvalues --    0.46178   0.46619   0.47200   0.47542   0.48913
  Beta virt. eigenvalues --    0.49199   0.50643   0.51184   0.52471   0.53728
  Beta virt. eigenvalues --    0.55272   0.56090   0.56817   0.58827   0.59639
  Beta virt. eigenvalues --    0.59839   0.61227   0.64065   0.65403   0.73948
  Beta virt. eigenvalues --    0.75178   0.76412   0.77272   0.78382   0.80489
  Beta virt. eigenvalues --    0.81321   0.81793   0.83350   0.84114   0.84708
  Beta virt. eigenvalues --    0.85969   0.87015   0.87725   0.88692   0.89423
  Beta virt. eigenvalues --    0.89905   0.91760   0.92089   0.95709   0.97510
  Beta virt. eigenvalues --    0.98438   0.99928   1.01014   1.02670   1.03474
  Beta virt. eigenvalues --    1.04687   1.05024   1.07188   1.07599   1.08317
  Beta virt. eigenvalues --    1.08704   1.10413   1.10946   1.11657   1.12522
  Beta virt. eigenvalues --    1.12711   1.14837   1.15924   1.16394   1.17086
  Beta virt. eigenvalues --    1.17513   1.17987   1.19196   1.20427   1.21181
  Beta virt. eigenvalues --    1.23829   1.24457   1.24862   1.25364   1.26152
  Beta virt. eigenvalues --    1.28205   1.28455   1.29542   1.29941   1.30276
  Beta virt. eigenvalues --    1.31425   1.32386   1.33436   1.33721   1.34344
  Beta virt. eigenvalues --    1.35105   1.35928   1.37099   1.37874   1.38454
  Beta virt. eigenvalues --    1.39957   1.41778   1.42015   1.43354   1.44422
  Beta virt. eigenvalues --    1.45534   1.47010   1.47293   1.48592   1.50496
  Beta virt. eigenvalues --    1.52037   1.53628   1.55747   1.58331   1.58916
  Beta virt. eigenvalues --    1.60492   1.61561   1.62917   1.65018   1.66913
  Beta virt. eigenvalues --    1.67856   1.68336   1.69761   1.70227   1.72273
  Beta virt. eigenvalues --    1.72853   1.73497   1.75866   1.78117   1.79381
  Beta virt. eigenvalues --    1.81548   1.82533   1.83391   1.85373   1.88321
  Beta virt. eigenvalues --    1.89659   1.92411   1.93650   1.94029   1.94811
  Beta virt. eigenvalues --    1.95291   1.96727   1.98990   2.00247   2.00811
  Beta virt. eigenvalues --    2.01687   2.04602   2.06676   2.08148   2.10266
  Beta virt. eigenvalues --    2.12368   2.13722   2.14569   2.15369   2.15496
  Beta virt. eigenvalues --    2.16391   2.16852   2.20046   2.20848   2.22700
  Beta virt. eigenvalues --    2.23612   2.26417   2.27188   2.28053   2.28844
  Beta virt. eigenvalues --    2.33344   2.36024   2.37139   2.37227   2.38246
  Beta virt. eigenvalues --    2.39682   2.39833   2.41011   2.41683   2.43378
  Beta virt. eigenvalues --    2.44189   2.44956   2.45862   2.46508   2.47969
  Beta virt. eigenvalues --    2.48531   2.50047   2.50555   2.51096   2.51781
  Beta virt. eigenvalues --    2.54868   2.56110   2.57856   2.59247   2.60917
  Beta virt. eigenvalues --    2.61590   2.63383   2.64018   2.65616   2.67165
  Beta virt. eigenvalues --    2.68210   2.69073   2.69950   2.70642   2.72270
  Beta virt. eigenvalues --    2.73417   2.74195   2.74654   2.75980   2.76943
  Beta virt. eigenvalues --    2.77423   2.77708   2.79393   2.80304   2.81577
  Beta virt. eigenvalues --    2.83595   2.85244   2.85722   2.86450   2.88312
  Beta virt. eigenvalues --    2.90384   2.95269   2.95978   2.97106   2.97869
  Beta virt. eigenvalues --    3.00473   3.02112   3.02189   3.03987   3.04316
  Beta virt. eigenvalues --    3.05564   3.08517   3.10089   3.13058   3.16199
  Beta virt. eigenvalues --    3.17770   3.17819   3.18785   3.20429   3.22447
  Beta virt. eigenvalues --    3.23483   3.36900   3.39622   3.40865   3.42047
  Beta virt. eigenvalues --    3.50919   3.53367   3.53942   3.55450   3.58346
  Beta virt. eigenvalues --    3.59563   3.60742   3.61707   3.64025   3.66024
  Beta virt. eigenvalues --    3.67788   3.69093   3.70271   3.72518   3.73769
  Beta virt. eigenvalues --    3.79289   3.99862   4.16498   4.27220   4.44422
  Beta virt. eigenvalues --    4.46578   4.48837   4.53251   4.58689   4.63363
  Beta virt. eigenvalues --    4.65539   4.67368   4.71698   4.72655   4.78130
  Beta virt. eigenvalues --    4.94346   4.95817   4.97898   5.00729  40.83798
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.073129  -0.909863   0.031606  -0.020310  -0.021927   0.053154
     2  C   -0.909863   6.821136  -0.085512  -0.068064  -0.006592  -0.086511
     3  C    0.031606  -0.085512   5.484827   0.454150   0.362652   0.403323
     4  H   -0.020310  -0.068064   0.454150   0.510613  -0.032860  -0.032043
     5  H   -0.021927  -0.006592   0.362652  -0.032860   0.516053  -0.035751
     6  H    0.053154  -0.086511   0.403323  -0.032043  -0.035751   0.573900
     7  N    0.171814  -0.121585  -0.017638  -0.009840  -0.001656   0.021356
     8  H   -0.123503   0.452251  -0.028090  -0.004073   0.007647  -0.015743
     9  H    0.086861  -0.145002   0.014792  -0.003373   0.005678  -0.003228
    10  H    0.013077  -0.047899  -0.017949  -0.003488   0.003509   0.000239
    11  O    0.306117  -0.043124  -0.013935   0.000212  -0.000589  -0.000120
    12  H   -0.063168   0.036195   0.013671   0.006130  -0.004526   0.000401
    13  O    0.399457  -0.171251  -0.008562  -0.001491   0.000009   0.000880
    14  Cu  -0.377062   0.279521  -0.077706   0.010203   0.011461  -0.017329
    15  Cl  -0.011682  -0.024366  -0.004075  -0.001923  -0.000521   0.002025
    16  C   -0.065947   0.008395  -0.007474  -0.000038  -0.000317  -0.000409
    17  C    0.057596  -0.022602   0.012116   0.000442  -0.000239   0.000219
    18  C   -0.013075   0.010301  -0.002613  -0.000110   0.000192  -0.000004
    19  H    0.000394  -0.000025   0.000347   0.000045   0.000019  -0.000002
    20  H    0.000490  -0.000694  -0.000075  -0.000011   0.000001  -0.000001
    21  H   -0.000990   0.000747  -0.000085  -0.000002   0.000012  -0.000003
    22  N   -0.097035   0.084934  -0.010579  -0.000731   0.000865   0.000261
    23  H    0.004031  -0.002156   0.000585   0.000046   0.000017   0.000003
    24  H    0.005389  -0.003262  -0.004221   0.000372  -0.000734  -0.000257
    25  H   -0.011036   0.011640   0.000643   0.000080   0.000194   0.000069
    26  O   -0.000336  -0.000676  -0.000039  -0.000007   0.000001   0.000005
    27  H    0.000076  -0.001044   0.000097  -0.000004  -0.000008   0.000007
    28  O   -0.053908   0.034694  -0.006153  -0.000077   0.000445  -0.000169
    29  O   -0.001247   0.001050  -0.001797  -0.000072   0.000043  -0.000028
    30  O   -0.004457   0.020989  -0.014609   0.001186  -0.001124  -0.001635
    31  H    0.000963  -0.002614  -0.000462  -0.000119  -0.000045   0.000010
    32  H   -0.001400   0.001102   0.001591   0.000104  -0.000192   0.000051
    33  H    0.000225  -0.000625  -0.000022   0.000274  -0.000144  -0.000003
    34  H   -0.000370   0.000651   0.000000   0.000041  -0.000012  -0.000002
               7          8          9         10         11         12
     1  C    0.171814  -0.123503   0.086861   0.013077   0.306117  -0.063168
     2  C   -0.121585   0.452251  -0.145002  -0.047899  -0.043124   0.036195
     3  C   -0.017638  -0.028090   0.014792  -0.017949  -0.013935   0.013671
     4  H   -0.009840  -0.004073  -0.003373  -0.003488   0.000212   0.006130
     5  H   -0.001656   0.007647   0.005678   0.003509  -0.000589  -0.004526
     6  H    0.021356  -0.015743  -0.003228   0.000239  -0.000120   0.000401
     7  N    7.408411  -0.068932   0.311289   0.349649   0.002950   0.006161
     8  H   -0.068932   0.495379   0.002228  -0.006932   0.003169  -0.004696
     9  H    0.311289   0.002228   0.323910  -0.018747   0.000533  -0.000734
    10  H    0.349649  -0.006932  -0.018747   0.328152  -0.000789   0.000699
    11  O    0.002950   0.003169   0.000533  -0.000789   7.989940   0.211974
    12  H    0.006161  -0.004696  -0.000734   0.000699   0.211974   0.368669
    13  O   -0.007612  -0.001819  -0.000624   0.007268  -0.054539   0.009794
    14  Cu  -0.530631   0.053552  -0.025912  -0.011162  -0.022595  -0.017238
    15  Cl   0.043734  -0.006582   0.006444   0.000598   0.003048  -0.000299
    16  C   -0.146077   0.004916  -0.003463  -0.001049  -0.001011  -0.001347
    17  C    0.143444  -0.003675   0.002635   0.002381   0.000166   0.001142
    18  C   -0.020457   0.000508  -0.003999  -0.000890  -0.000180  -0.000130
    19  H    0.000641  -0.000002  -0.000691  -0.000097   0.000010   0.000020
    20  H    0.000998  -0.000046   0.000884   0.000033   0.000001   0.000003
    21  H   -0.001316   0.000063  -0.000523   0.000074  -0.000006  -0.000006
    22  N    0.019401   0.004315  -0.027812  -0.004971   0.000165  -0.000838
    23  H    0.006674  -0.000191   0.000243   0.000237   0.000005   0.000044
    24  H   -0.012902  -0.000353   0.017539  -0.003101   0.000140   0.000138
    25  H   -0.011739   0.001498  -0.008949   0.001505  -0.000026   0.000001
    26  O    0.000514  -0.000026   0.000067   0.000099  -0.000015  -0.000015
    27  H   -0.000434  -0.000011  -0.000102   0.000062  -0.000010  -0.000027
    28  O   -0.010084   0.002555  -0.003919   0.001641  -0.000353  -0.000160
    29  O   -0.024435   0.000367  -0.001921   0.004259   0.000006   0.000001
    30  O   -0.040788   0.001323   0.041084  -0.003510   0.000036   0.000457
    31  H   -0.002245  -0.000197   0.001720   0.001184   0.000076   0.000022
    32  H    0.002748   0.000034  -0.004063  -0.000632   0.000036  -0.000002
    33  H    0.002857   0.000014  -0.003260   0.000463  -0.000073   0.000012
    34  H    0.000652   0.000040  -0.000042  -0.001098  -0.000005  -0.000003
              13         14         15         16         17         18
     1  C    0.399457  -0.377062  -0.011682  -0.065947   0.057596  -0.013075
     2  C   -0.171251   0.279521  -0.024366   0.008395  -0.022602   0.010301
     3  C   -0.008562  -0.077706  -0.004075  -0.007474   0.012116  -0.002613
     4  H   -0.001491   0.010203  -0.001923  -0.000038   0.000442  -0.000110
     5  H    0.000009   0.011461  -0.000521  -0.000317  -0.000239   0.000192
     6  H    0.000880  -0.017329   0.002025  -0.000409   0.000219  -0.000004
     7  N   -0.007612  -0.530631   0.043734  -0.146077   0.143444  -0.020457
     8  H   -0.001819   0.053552  -0.006582   0.004916  -0.003675   0.000508
     9  H   -0.000624  -0.025912   0.006444  -0.003463   0.002635  -0.003999
    10  H    0.007268  -0.011162   0.000598  -0.001049   0.002381  -0.000890
    11  O   -0.054539  -0.022595   0.003048  -0.001011   0.000166  -0.000180
    12  H    0.009794  -0.017238  -0.000299  -0.001347   0.001142  -0.000130
    13  O    8.103924   0.161960  -0.000415  -0.035138   0.027743  -0.005668
    14  Cu   0.161960  30.146265  -0.119240  -0.348495   0.226015  -0.065000
    15  Cl  -0.000415  -0.119240  17.704516  -0.039378   0.020052   0.006591
    16  C   -0.035138  -0.348495  -0.039378   7.378373  -2.618121   0.107124
    17  C    0.027743   0.226015   0.020052  -2.618121   9.222108  -0.203500
    18  C   -0.005668  -0.065000   0.006591   0.107124  -0.203500   5.373541
    19  H    0.000322   0.009072  -0.000229  -0.024086  -0.017529   0.390207
    20  H    0.000022   0.005777  -0.000287  -0.010051  -0.032409   0.417155
    21  H   -0.000176  -0.016400   0.000617   0.031858  -0.131416   0.458739
    22  N   -0.001484  -0.417668   0.047088   0.248290  -0.388344   0.068860
    23  H    0.000978   0.040075  -0.005589  -0.118528   0.488035  -0.047227
    24  H   -0.003757  -0.040807   0.004855   0.131731  -0.187830   0.013335
    25  H    0.001803   0.007660  -0.003541  -0.026433  -0.058489   0.006866
    26  O   -0.000083  -0.005393   0.002986   0.340677  -0.117722  -0.024868
    27  H    0.000045   0.002802  -0.001571   0.019882  -0.014542   0.000374
    28  O    0.025304   0.117294  -0.003114   0.454930  -0.164105  -0.018860
    29  O    0.000193   0.074811  -0.059001  -0.005922  -0.022573   0.010445
    30  O    0.000515  -0.006987  -0.000884  -0.009364   0.028524  -0.015620
    31  H    0.000808  -0.010371   0.068076   0.016545  -0.014451  -0.000873
    32  H   -0.000072   0.002461  -0.000201  -0.002162   0.002732   0.000488
    33  H   -0.000255   0.001854  -0.000158   0.002086  -0.004056   0.000735
    34  H   -0.000044  -0.005633   0.002940   0.001811   0.003140  -0.000652
              19         20         21         22         23         24
     1  C    0.000394   0.000490  -0.000990  -0.097035   0.004031   0.005389
     2  C   -0.000025  -0.000694   0.000747   0.084934  -0.002156  -0.003262
     3  C    0.000347  -0.000075  -0.000085  -0.010579   0.000585  -0.004221
     4  H    0.000045  -0.000011  -0.000002  -0.000731   0.000046   0.000372
     5  H    0.000019   0.000001   0.000012   0.000865   0.000017  -0.000734
     6  H   -0.000002  -0.000001  -0.000003   0.000261   0.000003  -0.000257
     7  N    0.000641   0.000998  -0.001316   0.019401   0.006674  -0.012902
     8  H   -0.000002  -0.000046   0.000063   0.004315  -0.000191  -0.000353
     9  H   -0.000691   0.000884  -0.000523  -0.027812   0.000243   0.017539
    10  H   -0.000097   0.000033   0.000074  -0.004971   0.000237  -0.003101
    11  O    0.000010   0.000001  -0.000006   0.000165   0.000005   0.000140
    12  H    0.000020   0.000003  -0.000006  -0.000838   0.000044   0.000138
    13  O    0.000322   0.000022  -0.000176  -0.001484   0.000978  -0.003757
    14  Cu   0.009072   0.005777  -0.016400  -0.417668   0.040075  -0.040807
    15  Cl  -0.000229  -0.000287   0.000617   0.047088  -0.005589   0.004855
    16  C   -0.024086  -0.010051   0.031858   0.248290  -0.118528   0.131731
    17  C   -0.017529  -0.032409  -0.131416  -0.388344   0.488035  -0.187830
    18  C    0.390207   0.417155   0.458739   0.068860  -0.047227   0.013335
    19  H    0.524659  -0.034058  -0.033868  -0.001536   0.008283  -0.002610
    20  H   -0.034058   0.519714  -0.022630  -0.006404  -0.009664  -0.001181
    21  H   -0.033868  -0.022630   0.521118   0.018620  -0.009085  -0.001791
    22  N   -0.001536  -0.006404   0.018620   7.452829  -0.060704   0.319737
    23  H    0.008283  -0.009664  -0.009085  -0.060704   0.485864  -0.000359
    24  H   -0.002610  -0.001181  -0.001791   0.319737  -0.000359   0.359627
    25  H    0.007504  -0.006726   0.001324   0.310342   0.000015  -0.055491
    26  O   -0.005949   0.000657   0.009509   0.009991  -0.008496   0.001164
    27  H   -0.000036   0.000126  -0.001010   0.001161   0.000545   0.001420
    28  O   -0.001055  -0.000221   0.000789   0.028774  -0.008098  -0.005089
    29  O    0.000932  -0.002799   0.000640  -0.082511   0.012905  -0.016660
    30  O   -0.001462   0.000350  -0.000529  -0.038204   0.001345   0.045571
    31  H   -0.000151  -0.000016  -0.000082   0.001095  -0.002665   0.004495
    32  H    0.000341  -0.000222   0.000098   0.003156  -0.000012  -0.004789
    33  H    0.000060   0.000115   0.000085   0.003240  -0.000147  -0.003210
    34  H   -0.000099   0.000440  -0.000031   0.005264  -0.000370   0.001404
              25         26         27         28         29         30
     1  C   -0.011036  -0.000336   0.000076  -0.053908  -0.001247  -0.004457
     2  C    0.011640  -0.000676  -0.001044   0.034694   0.001050   0.020989
     3  C    0.000643  -0.000039   0.000097  -0.006153  -0.001797  -0.014609
     4  H    0.000080  -0.000007  -0.000004  -0.000077  -0.000072   0.001186
     5  H    0.000194   0.000001  -0.000008   0.000445   0.000043  -0.001124
     6  H    0.000069   0.000005   0.000007  -0.000169  -0.000028  -0.001635
     7  N   -0.011739   0.000514  -0.000434  -0.010084  -0.024435  -0.040788
     8  H    0.001498  -0.000026  -0.000011   0.002555   0.000367   0.001323
     9  H   -0.008949   0.000067  -0.000102  -0.003919  -0.001921   0.041084
    10  H    0.001505   0.000099   0.000062   0.001641   0.004259  -0.003510
    11  O   -0.000026  -0.000015  -0.000010  -0.000353   0.000006   0.000036
    12  H    0.000001  -0.000015  -0.000027  -0.000160   0.000001   0.000457
    13  O    0.001803  -0.000083   0.000045   0.025304   0.000193   0.000515
    14  Cu   0.007660  -0.005393   0.002802   0.117294   0.074811  -0.006987
    15  Cl  -0.003541   0.002986  -0.001571  -0.003114  -0.059001  -0.000884
    16  C   -0.026433   0.340677   0.019882   0.454930  -0.005922  -0.009364
    17  C   -0.058489  -0.117722  -0.014542  -0.164105  -0.022573   0.028524
    18  C    0.006866  -0.024868   0.000374  -0.018860   0.010445  -0.015620
    19  H    0.007504  -0.005949  -0.000036  -0.001055   0.000932  -0.001462
    20  H   -0.006726   0.000657   0.000126  -0.000221  -0.002799   0.000350
    21  H    0.001324   0.009509  -0.001010   0.000789   0.000640  -0.000529
    22  N    0.310342   0.009991   0.001161   0.028774  -0.082511  -0.038204
    23  H    0.000015  -0.008496   0.000545  -0.008098   0.012905   0.001345
    24  H   -0.055491   0.001164   0.001420  -0.005089  -0.016660   0.045571
    25  H    0.357428   0.002219  -0.001097   0.009639   0.066451  -0.013284
    26  O    0.002219   8.096968   0.237483  -0.117893   0.000229  -0.000036
    27  H   -0.001097   0.237483   0.306432  -0.001344   0.000005  -0.000094
    28  O    0.009639  -0.117893  -0.001344   8.131302   0.000180   0.000125
    29  O    0.066451   0.000229   0.000005   0.000180   8.306222  -0.000357
    30  O   -0.013284  -0.000036  -0.000094   0.000125  -0.000357   8.240336
    31  H   -0.008746   0.000006   0.000138   0.000452   0.251646   0.000317
    32  H    0.001132  -0.000011  -0.000019   0.000051   0.000050   0.276480
    33  H    0.001331  -0.000040   0.000029  -0.000012   0.000221   0.283304
    34  H   -0.010399   0.000013   0.000016  -0.000026   0.275852   0.000042
              31         32         33         34
     1  C    0.000963  -0.001400   0.000225  -0.000370
     2  C   -0.002614   0.001102  -0.000625   0.000651
     3  C   -0.000462   0.001591  -0.000022   0.000000
     4  H   -0.000119   0.000104   0.000274   0.000041
     5  H   -0.000045  -0.000192  -0.000144  -0.000012
     6  H    0.000010   0.000051  -0.000003  -0.000002
     7  N   -0.002245   0.002748   0.002857   0.000652
     8  H   -0.000197   0.000034   0.000014   0.000040
     9  H    0.001720  -0.004063  -0.003260  -0.000042
    10  H    0.001184  -0.000632   0.000463  -0.001098
    11  O    0.000076   0.000036  -0.000073  -0.000005
    12  H    0.000022  -0.000002   0.000012  -0.000003
    13  O    0.000808  -0.000072  -0.000255  -0.000044
    14  Cu  -0.010371   0.002461   0.001854  -0.005633
    15  Cl   0.068076  -0.000201  -0.000158   0.002940
    16  C    0.016545  -0.002162   0.002086   0.001811
    17  C   -0.014451   0.002732  -0.004056   0.003140
    18  C   -0.000873   0.000488   0.000735  -0.000652
    19  H   -0.000151   0.000341   0.000060  -0.000099
    20  H   -0.000016  -0.000222   0.000115   0.000440
    21  H   -0.000082   0.000098   0.000085  -0.000031
    22  N    0.001095   0.003156   0.003240   0.005264
    23  H   -0.002665  -0.000012  -0.000147  -0.000370
    24  H    0.004495  -0.004789  -0.003210   0.001404
    25  H   -0.008746   0.001132   0.001331  -0.010399
    26  O    0.000006  -0.000011  -0.000040   0.000013
    27  H    0.000138  -0.000019   0.000029   0.000016
    28  O    0.000452   0.000051  -0.000012  -0.000026
    29  O    0.251646   0.000050   0.000221   0.275852
    30  O    0.000317   0.276480   0.283304   0.000042
    31  H    0.343388  -0.000224   0.000019  -0.022731
    32  H   -0.000224   0.321044  -0.018557   0.000037
    33  H    0.000019  -0.018557   0.324805  -0.000017
    34  H   -0.022731   0.000037  -0.000017   0.335252
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.072809   0.062289  -0.004159   0.001870   0.001838  -0.005269
     2  C    0.062289  -0.048186   0.000343  -0.000202  -0.001817   0.002333
     3  C   -0.004159   0.000343   0.001946  -0.000478   0.000356   0.001135
     4  H    0.001870  -0.000202  -0.000478   0.000076  -0.000108   0.000218
     5  H    0.001838  -0.001817   0.000356  -0.000108  -0.000256   0.000326
     6  H   -0.005269   0.002333   0.001135   0.000218   0.000326   0.000469
     7  N   -0.022779   0.010861  -0.002862  -0.000088   0.000806  -0.000494
     8  H    0.007703  -0.006326   0.000750  -0.000276  -0.000231   0.000754
     9  H   -0.004718   0.006429  -0.001104   0.000244   0.000109  -0.000319
    10  H    0.000102  -0.001198   0.000597   0.000021  -0.000006   0.000019
    11  O    0.001030  -0.004423   0.001882  -0.000014  -0.000033   0.000364
    12  H    0.003311  -0.001415  -0.000861  -0.000095  -0.000090   0.000046
    13  O    0.000659  -0.005114   0.003145   0.000039   0.000001   0.000064
    14  Cu   0.027712  -0.012028  -0.000427  -0.000913  -0.000772   0.001094
    15  Cl  -0.002305   0.000795   0.000271   0.000072   0.000040  -0.000078
    16  C    0.013222  -0.011782   0.000863  -0.000119  -0.000206   0.000134
    17  C   -0.010748   0.008631  -0.000278   0.000143   0.000188  -0.000118
    18  C    0.000042   0.000551  -0.000228  -0.000006   0.000001  -0.000004
    19  H   -0.000249   0.000277  -0.000024   0.000004   0.000010  -0.000004
    20  H   -0.000069   0.000103  -0.000019   0.000001   0.000003  -0.000001
    21  H    0.000054  -0.000062   0.000006  -0.000001  -0.000002   0.000001
    22  N    0.006790  -0.007763   0.001760  -0.000052  -0.000056   0.000079
    23  H   -0.000411   0.000291  -0.000028   0.000002   0.000003  -0.000002
    24  H    0.002456  -0.002326   0.000210  -0.000083  -0.000107   0.000079
    25  H   -0.000523   0.000454  -0.000026   0.000030   0.000016  -0.000017
    26  O   -0.000057   0.000006  -0.000009   0.000000   0.000000   0.000000
    27  H    0.000160  -0.000152   0.000006  -0.000001  -0.000002   0.000001
    28  O   -0.001166   0.000825  -0.000473   0.000012   0.000002  -0.000021
    29  O   -0.000035   0.000031   0.000003   0.000004   0.000002  -0.000002
    30  O    0.000353  -0.000247  -0.000007  -0.000032  -0.000032   0.000022
    31  H   -0.000109   0.000008   0.000039   0.000005   0.000002  -0.000002
    32  H   -0.000047  -0.000137   0.000044   0.000010   0.000019  -0.000009
    33  H    0.000064   0.000017  -0.000017  -0.000011  -0.000012   0.000009
    34  H    0.000004   0.000012   0.000001  -0.000001   0.000000   0.000001
               7          8          9         10         11         12
     1  C   -0.022779   0.007703  -0.004718   0.000102   0.001030   0.003311
     2  C    0.010861  -0.006326   0.006429  -0.001198  -0.004423  -0.001415
     3  C   -0.002862   0.000750  -0.001104   0.000597   0.001882  -0.000861
     4  H   -0.000088  -0.000276   0.000244   0.000021  -0.000014  -0.000095
     5  H    0.000806  -0.000231   0.000109  -0.000006  -0.000033  -0.000090
     6  H   -0.000494   0.000754  -0.000319   0.000019   0.000364   0.000046
     7  N    0.127161   0.002993  -0.004889  -0.002607   0.000197   0.000339
     8  H    0.002993  -0.001554   0.000451   0.000031  -0.000201  -0.000334
     9  H   -0.004889   0.000451  -0.003445   0.000372  -0.000061   0.000101
    10  H   -0.002607   0.000031   0.000372  -0.003120   0.000024  -0.000020
    11  O    0.000197  -0.000201  -0.000061   0.000024   0.002982  -0.000954
    12  H    0.000339  -0.000334   0.000101  -0.000020  -0.000954   0.000638
    13  O   -0.018766  -0.000059  -0.000388  -0.000030   0.000146  -0.000049
    14  Cu   0.005228  -0.003221   0.000050   0.003322  -0.001230   0.000077
    15  Cl  -0.003129   0.000331   0.000141  -0.000229   0.000028   0.000024
    16  C    0.013474  -0.001081   0.003035  -0.000295  -0.000175  -0.000082
    17  C   -0.014178   0.000886  -0.002914   0.000112   0.000129   0.000059
    18  C    0.001021   0.000018   0.000097   0.000104  -0.000006   0.000009
    19  H   -0.000291   0.000017  -0.000139   0.000019   0.000003   0.000002
    20  H   -0.000101   0.000007  -0.000050   0.000011   0.000000   0.000001
    21  H    0.000069  -0.000004   0.000043  -0.000005  -0.000001   0.000000
    22  N   -0.019938  -0.000569   0.002726  -0.000059  -0.000010  -0.000053
    23  H   -0.000280   0.000033  -0.000152   0.000005   0.000000  -0.000001
    24  H    0.004306  -0.000275   0.000592  -0.000092  -0.000029  -0.000028
    25  H   -0.000819   0.000082  -0.000107  -0.000126   0.000008   0.000008
    26  O    0.000056   0.000000   0.000016  -0.000002  -0.000001   0.000000
    27  H    0.000166  -0.000012   0.000028  -0.000004  -0.000005  -0.000002
    28  O    0.005815  -0.000021   0.000262  -0.000200  -0.000139   0.000029
    29  O   -0.000367   0.000008   0.000011  -0.000005   0.000000   0.000001
    30  O    0.000455  -0.000042   0.000308  -0.000043  -0.000004  -0.000005
    31  H   -0.000322   0.000012  -0.000030  -0.000038   0.000003  -0.000001
    32  H   -0.000205   0.000010   0.000085  -0.000007   0.000001   0.000000
    33  H    0.000163  -0.000006  -0.000042   0.000015   0.000002  -0.000002
    34  H    0.000078  -0.000005  -0.000014   0.000029   0.000000   0.000000
              13         14         15         16         17         18
     1  C    0.000659   0.027712  -0.002305   0.013222  -0.010748   0.000042
     2  C   -0.005114  -0.012028   0.000795  -0.011782   0.008631   0.000551
     3  C    0.003145  -0.000427   0.000271   0.000863  -0.000278  -0.000228
     4  H    0.000039  -0.000913   0.000072  -0.000119   0.000143  -0.000006
     5  H    0.000001  -0.000772   0.000040  -0.000206   0.000188   0.000001
     6  H    0.000064   0.001094  -0.000078   0.000134  -0.000118  -0.000004
     7  N   -0.018766   0.005228  -0.003129   0.013474  -0.014178   0.001021
     8  H   -0.000059  -0.003221   0.000331  -0.001081   0.000886   0.000018
     9  H   -0.000388   0.000050   0.000141   0.003035  -0.002914   0.000097
    10  H   -0.000030   0.003322  -0.000229  -0.000295   0.000112   0.000104
    11  O    0.000146  -0.001230   0.000028  -0.000175   0.000129  -0.000006
    12  H   -0.000049   0.000077   0.000024  -0.000082   0.000059   0.000009
    13  O    0.068775  -0.010492  -0.000432  -0.000959   0.001090  -0.000186
    14  Cu  -0.010492   0.770619   0.012143   0.033773  -0.018732  -0.003502
    15  Cl  -0.000432   0.012143  -0.006136  -0.001596   0.000183   0.000429
    16  C   -0.000959   0.033773  -0.001596  -0.119280   0.100664   0.003812
    17  C    0.001090  -0.018732   0.000183   0.100664  -0.076667  -0.005041
    18  C   -0.000186  -0.003502   0.000429   0.003812  -0.005041  -0.002164
    19  H    0.000053  -0.000943   0.000032   0.003359  -0.002318  -0.000518
    20  H    0.000007  -0.000410   0.000030   0.001764  -0.000257  -0.000817
    21  H   -0.000020   0.000655  -0.000031  -0.003554   0.000315   0.002159
    22  N    0.005199   0.012851  -0.002675  -0.030014   0.019488  -0.000039
    23  H   -0.000097  -0.002608   0.000144   0.007301  -0.005927   0.000220
    24  H   -0.000252   0.000080   0.000181  -0.008441   0.007329   0.001063
    25  H   -0.000049   0.002601  -0.000180   0.001774  -0.002129   0.000066
    26  O   -0.000195  -0.001599   0.000059  -0.000483  -0.002189   0.001096
    27  H   -0.000090   0.000281  -0.000002  -0.002656   0.001858   0.000292
    28  O   -0.012140  -0.022493   0.000007   0.003733  -0.011765   0.004166
    29  O    0.000021   0.000586  -0.000098   0.000323  -0.000225  -0.000272
    30  O   -0.000044  -0.000398   0.000002   0.000038   0.000045   0.000001
    31  H    0.000017   0.001029  -0.000231   0.000311  -0.000349   0.000020
    32  H    0.000005   0.000355  -0.000020   0.000022  -0.000112   0.000014
    33  H    0.000024  -0.000241   0.000013  -0.000094   0.000200  -0.000055
    34  H    0.000002  -0.000350   0.000061   0.000007   0.000053  -0.000016
              19         20         21         22         23         24
     1  C   -0.000249  -0.000069   0.000054   0.006790  -0.000411   0.002456
     2  C    0.000277   0.000103  -0.000062  -0.007763   0.000291  -0.002326
     3  C   -0.000024  -0.000019   0.000006   0.001760  -0.000028   0.000210
     4  H    0.000004   0.000001  -0.000001  -0.000052   0.000002  -0.000083
     5  H    0.000010   0.000003  -0.000002  -0.000056   0.000003  -0.000107
     6  H   -0.000004  -0.000001   0.000001   0.000079  -0.000002   0.000079
     7  N   -0.000291  -0.000101   0.000069  -0.019938  -0.000280   0.004306
     8  H    0.000017   0.000007  -0.000004  -0.000569   0.000033  -0.000275
     9  H   -0.000139  -0.000050   0.000043   0.002726  -0.000152   0.000592
    10  H    0.000019   0.000011  -0.000005  -0.000059   0.000005  -0.000092
    11  O    0.000003   0.000000  -0.000001  -0.000010   0.000000  -0.000029
    12  H    0.000002   0.000001   0.000000  -0.000053  -0.000001  -0.000028
    13  O    0.000053   0.000007  -0.000020   0.005199  -0.000097  -0.000252
    14  Cu  -0.000943  -0.000410   0.000655   0.012851  -0.002608   0.000080
    15  Cl   0.000032   0.000030  -0.000031  -0.002675   0.000144   0.000181
    16  C    0.003359   0.001764  -0.003554  -0.030014   0.007301  -0.008441
    17  C   -0.002318  -0.000257   0.000315   0.019488  -0.005927   0.007329
    18  C   -0.000518  -0.000817   0.002159  -0.000039   0.000220   0.001063
    19  H   -0.000364  -0.000117   0.000189   0.001018  -0.000214   0.000379
    20  H   -0.000117  -0.000004   0.000115  -0.000121  -0.000088   0.000291
    21  H    0.000189   0.000115   0.000799  -0.000062   0.000233  -0.000246
    22  N    0.001018  -0.000121  -0.000062   0.117854   0.002252  -0.005845
    23  H   -0.000214  -0.000088   0.000233   0.002252  -0.000874   0.000329
    24  H    0.000379   0.000291  -0.000246  -0.005845   0.000329  -0.004145
    25  H   -0.000060  -0.000073   0.000044  -0.002335   0.000028   0.000653
    26  O   -0.000041  -0.000003   0.000013  -0.000361  -0.000145   0.000056
    27  H    0.000056   0.000027  -0.000042  -0.000324   0.000114  -0.000100
    28  O   -0.000190   0.000020   0.000080  -0.018756  -0.000216   0.000611
    29  O   -0.000013  -0.000020   0.000002   0.000136   0.000061   0.000130
    30  O    0.000005  -0.000006   0.000002   0.000066  -0.000019   0.000065
    31  H    0.000000   0.000001  -0.000004   0.000153  -0.000048   0.000001
    32  H    0.000006   0.000003  -0.000005  -0.000105   0.000005   0.000111
    33  H   -0.000002  -0.000001   0.000001   0.000045   0.000002  -0.000084
    34  H   -0.000003  -0.000003   0.000001   0.000111  -0.000015   0.000001
              25         26         27         28         29         30
     1  C   -0.000523  -0.000057   0.000160  -0.001166  -0.000035   0.000353
     2  C    0.000454   0.000006  -0.000152   0.000825   0.000031  -0.000247
     3  C   -0.000026  -0.000009   0.000006  -0.000473   0.000003  -0.000007
     4  H    0.000030   0.000000  -0.000001   0.000012   0.000004  -0.000032
     5  H    0.000016   0.000000  -0.000002   0.000002   0.000002  -0.000032
     6  H   -0.000017   0.000000   0.000001  -0.000021  -0.000002   0.000022
     7  N   -0.000819   0.000056   0.000166   0.005815  -0.000367   0.000455
     8  H    0.000082   0.000000  -0.000012  -0.000021   0.000008  -0.000042
     9  H   -0.000107   0.000016   0.000028   0.000262   0.000011   0.000308
    10  H   -0.000126  -0.000002  -0.000004  -0.000200  -0.000005  -0.000043
    11  O    0.000008  -0.000001  -0.000005  -0.000139   0.000000  -0.000004
    12  H    0.000008   0.000000  -0.000002   0.000029   0.000001  -0.000005
    13  O   -0.000049  -0.000195  -0.000090  -0.012140   0.000021  -0.000044
    14  Cu   0.002601  -0.001599   0.000281  -0.022493   0.000586  -0.000398
    15  Cl  -0.000180   0.000059  -0.000002   0.000007  -0.000098   0.000002
    16  C    0.001774  -0.000483  -0.002656   0.003733   0.000323   0.000038
    17  C   -0.002129  -0.002189   0.001858  -0.011765  -0.000225   0.000045
    18  C    0.000066   0.001096   0.000292   0.004166  -0.000272   0.000001
    19  H   -0.000060  -0.000041   0.000056  -0.000190  -0.000013   0.000005
    20  H   -0.000073  -0.000003   0.000027   0.000020  -0.000020  -0.000006
    21  H    0.000044   0.000013  -0.000042   0.000080   0.000002   0.000002
    22  N   -0.002335  -0.000361  -0.000324  -0.018756   0.000136   0.000066
    23  H    0.000028  -0.000145   0.000114  -0.000216   0.000061  -0.000019
    24  H    0.000653   0.000056  -0.000100   0.000611   0.000130   0.000065
    25  H   -0.002733  -0.000013   0.000033  -0.000114   0.000268   0.000009
    26  O   -0.000013   0.002991   0.000406   0.001150  -0.000008  -0.000002
    27  H    0.000033   0.000406  -0.000315   0.000246   0.000003   0.000000
    28  O   -0.000114   0.001150   0.000246   0.084895  -0.000106  -0.000003
    29  O    0.000268  -0.000008   0.000003  -0.000106  -0.000632   0.000006
    30  O    0.000009  -0.000002   0.000000  -0.000003   0.000006  -0.000527
    31  H   -0.000075  -0.000009   0.000002  -0.000205   0.000032  -0.000003
    32  H   -0.000028  -0.000001   0.000000  -0.000019  -0.000005   0.000100
    33  H    0.000024   0.000001  -0.000001   0.000016   0.000002  -0.000007
    34  H    0.000008   0.000000   0.000000   0.000002   0.000033   0.000001
              31         32         33         34
     1  C   -0.000109  -0.000047   0.000064   0.000004
     2  C    0.000008  -0.000137   0.000017   0.000012
     3  C    0.000039   0.000044  -0.000017   0.000001
     4  H    0.000005   0.000010  -0.000011  -0.000001
     5  H    0.000002   0.000019  -0.000012   0.000000
     6  H   -0.000002  -0.000009   0.000009   0.000001
     7  N   -0.000322  -0.000205   0.000163   0.000078
     8  H    0.000012   0.000010  -0.000006  -0.000005
     9  H   -0.000030   0.000085  -0.000042  -0.000014
    10  H   -0.000038  -0.000007   0.000015   0.000029
    11  O    0.000003   0.000001   0.000002   0.000000
    12  H   -0.000001   0.000000  -0.000002   0.000000
    13  O    0.000017   0.000005   0.000024   0.000002
    14  Cu   0.001029   0.000355  -0.000241  -0.000350
    15  Cl  -0.000231  -0.000020   0.000013   0.000061
    16  C    0.000311   0.000022  -0.000094   0.000007
    17  C   -0.000349  -0.000112   0.000200   0.000053
    18  C    0.000020   0.000014  -0.000055  -0.000016
    19  H    0.000000   0.000006  -0.000002  -0.000003
    20  H    0.000001   0.000003  -0.000001  -0.000003
    21  H   -0.000004  -0.000005   0.000001   0.000001
    22  N    0.000153  -0.000105   0.000045   0.000111
    23  H   -0.000048   0.000005   0.000002  -0.000015
    24  H    0.000001   0.000111  -0.000084   0.000001
    25  H   -0.000075  -0.000028   0.000024   0.000008
    26  O   -0.000009  -0.000001   0.000001   0.000000
    27  H    0.000002   0.000000  -0.000001   0.000000
    28  O   -0.000205  -0.000019   0.000016   0.000002
    29  O    0.000032  -0.000005   0.000002   0.000033
    30  O   -0.000003   0.000100  -0.000007   0.000001
    31  H   -0.000038   0.000000   0.000002   0.000020
    32  H    0.000000  -0.000184   0.000043   0.000002
    33  H    0.000002   0.000043  -0.000032  -0.000001
    34  H    0.000020   0.000002  -0.000001  -0.000055
 Mulliken charges and spin densities:
               1          2
     1  C    0.572937   0.004210
     2  C   -0.020138  -0.008921
     3  C   -0.478801   0.002355
     4  H    0.194740   0.000270
     5  H    0.198438  -0.000007
     6  H    0.137333   0.000805
     7  N   -0.464922   0.081070
     8  H    0.235012  -0.000131
     9  H    0.440455  -0.003269
    10  H    0.407184  -0.003306
    11  O   -0.381215  -0.000487
    12  H    0.437656   0.000654
    13  O   -0.448034   0.029884
    14  Cu  -0.035154   0.792098
    15  Cl  -0.630513  -0.002154
    16  C    0.718193   0.006792
    17  C   -0.236888  -0.012574
    18  C   -0.441736   0.002326
    19  H    0.180630  -0.000060
    20  H    0.180728   0.000222
    21  H    0.175657   0.000744
    22  N   -0.489570   0.081391
    23  H    0.223360  -0.000102
    24  H    0.441483  -0.003129
    25  H    0.426613  -0.003301
    26  O   -0.420981   0.000731
    27  H    0.450655  -0.000028
    28  O   -0.413536   0.033845
    29  O   -0.787186  -0.000125
    30  O   -0.789041   0.000056
    31  H    0.375034   0.000195
    32  H    0.418821  -0.000050
    33  H    0.408852   0.000035
    34  H    0.413936  -0.000038
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.572937   0.004210
     2  C    0.214874  -0.009052
     3  C    0.051709   0.003423
     7  N    0.382717   0.074495
    11  O    0.056441   0.000167
    13  O   -0.448034   0.029884
    14  Cu  -0.035154   0.792098
    15  Cl  -0.630513  -0.002154
    16  C    0.718193   0.006792
    17  C   -0.013528  -0.012676
    18  C    0.095278   0.003231
    22  N    0.378526   0.074961
    26  O    0.029674   0.000703
    28  O   -0.413536   0.033845
    29  O    0.001784   0.000032
    30  O    0.038632   0.000041
 APT charges:
               1
     1  C    1.589025
     2  C    0.281543
     3  C    0.016044
     4  H    0.029042
     5  H    0.012858
     6  H   -0.001723
     7  N   -0.753754
     8  H    0.033518
     9  H    0.350438
    10  H    0.251626
    11  O   -0.978170
    12  H    0.454875
    13  O   -1.202055
    14  Cu   1.894009
    15  Cl  -1.023744
    16  C    1.580705
    17  C    0.288888
    18  C    0.046731
    19  H    0.002330
    20  H    0.012982
    21  H    0.021934
    22  N   -0.837370
    23  H    0.031371
    24  H    0.333190
    25  H    0.382341
    26  O   -0.967774
    27  H    0.434206
    28  O   -1.197275
    29  O   -0.869689
    30  O   -0.789872
    31  H    0.496426
    32  H    0.363322
    33  H    0.361396
    34  H    0.352625
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.589025
     2  C    0.315061
     3  C    0.056221
     7  N   -0.151690
    11  O   -0.523295
    13  O   -1.202055
    14  Cu   1.894009
    15  Cl  -1.023744
    16  C    1.580705
    17  C    0.320259
    18  C    0.083978
    22  N   -0.121839
    26  O   -0.533568
    28  O   -1.197275
    29  O   -0.020637
    30  O   -0.065154
 Electronic spatial extent (au):  <R**2>=           5109.7716
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.6691    Y=             15.5532    Z=              0.3699  Tot=             16.2431
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.8674   YY=            -98.7595   ZZ=            -92.4737
   XY=              5.9486   XZ=             13.1418   YZ=             11.6184
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.8328   YY=            -18.0593   ZZ=            -11.7735
   XY=              5.9486   XZ=             13.1418   YZ=             11.6184
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            152.9758  YYY=            169.2674  ZZZ=             34.3437  XYY=             -2.9455
  XXY=             22.2592  XXZ=            -36.4529  XZZ=            -30.5178  YZZ=             16.2444
  YYZ=            -15.2044  XYZ=            -17.5683
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2659.2932 YYYY=          -1112.6208 ZZZZ=           -861.2222 XXXY=             20.1393
 XXXZ=             14.2804 YYYX=             49.8642 YYYZ=            139.0237 ZZZX=             82.8905
 ZZZY=             72.2540 XXYY=           -797.0555 XXZZ=           -744.5682 YYZZ=           -406.7416
 XXYZ=             56.9304 YYXZ=             26.0928 ZZXY=             63.9468
 N-N= 1.940150909328D+03 E-N=-1.074751458874D+04  KE= 2.890817875450D+03
  Exact polarizability: 199.061  -2.116 163.827   2.657   5.836 164.994
 Approx polarizability: 166.405  -1.689 144.158   1.143   3.855 148.793
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00210      -2.36215      -0.84287      -0.78793
     2  C(13)             -0.00231      -2.60040      -0.92789      -0.86740
     3  C(13)              0.00117       1.32022       0.47109       0.44038
     4  H(1)               0.00019       0.87116       0.31085       0.29059
     5  H(1)              -0.00003      -0.14226      -0.05076      -0.04745
     6  H(1)               0.00047       2.08731       0.74481       0.69625
     7  N(14)              0.07246      23.41190       8.35395       7.80937
     8  H(1)              -0.00001      -0.06534      -0.02331      -0.02179
     9  H(1)              -0.00143      -6.39286      -2.28113      -2.13243
    10  H(1)              -0.00159      -7.09125      -2.53034      -2.36539
    11  O(17)              0.00353      -2.13842      -0.76304      -0.71330
    12  H(1)               0.00036       1.59696       0.56984       0.53269
    13  O(17)              0.04850     -29.40019     -10.49072      -9.80685
    14  Cu(63)            -0.00663      -7.86210      -2.80539      -2.62251
    15  Cl(35)            -0.00257      -1.12858      -0.40271      -0.37646
    16  C(13)             -0.00244      -2.74094      -0.97804      -0.91428
    17  C(13)             -0.00228      -2.55773      -0.91266      -0.85317
    18  C(13)              0.00076       0.85782       0.30609       0.28614
    19  H(1)              -0.00003      -0.13161      -0.04696      -0.04390
    20  H(1)               0.00014       0.62887       0.22440       0.20977
    21  H(1)               0.00039       1.72728       0.61634       0.57616
    22  N(14)              0.06819      22.03222       7.86164       7.34916
    23  H(1)               0.00008       0.34777       0.12409       0.11601
    24  H(1)              -0.00139      -6.23479      -2.22473      -2.07970
    25  H(1)              -0.00155      -6.95044      -2.48009      -2.31842
    26  O(17)             -0.00031       0.18690       0.06669       0.06234
    27  H(1)               0.00002       0.06822       0.02434       0.02276
    28  O(17)              0.05500     -33.34055     -11.89674     -11.12121
    29  O(17)             -0.00032       0.19169       0.06840       0.06394
    30  O(17)             -0.00064       0.38672       0.13799       0.12900
    31  H(1)               0.00000       0.01425       0.00508       0.00475
    32  H(1)              -0.00001      -0.04527      -0.01615      -0.01510
    33  H(1)               0.00000      -0.00412      -0.00147      -0.00137
    34  H(1)               0.00000      -0.01025      -0.00366      -0.00342
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.012034     -0.012834      0.000800
     2   Atom        0.010719     -0.006617     -0.004102
     3   Atom        0.004238     -0.001790     -0.002447
     4   Atom        0.001844     -0.000730     -0.001114
     5   Atom        0.001744      0.000009     -0.001753
     6   Atom        0.002305     -0.000970     -0.001336
     7   Atom        0.050588     -0.016782     -0.033806
     8   Atom        0.006144     -0.003249     -0.002895
     9   Atom       -0.004447      0.015391     -0.010943
    10   Atom       -0.004448     -0.010829      0.015278
    11   Atom        0.008810     -0.006264     -0.002546
    12   Atom        0.002625     -0.001507     -0.001117
    13   Atom        0.038903     -0.064599      0.025697
    14   Atom        2.074579     -1.979323     -0.095256
    15   Atom       -0.003645      0.005465     -0.001820
    16   Atom        0.011269     -0.011361      0.000092
    17   Atom        0.009470     -0.005770     -0.003700
    18   Atom        0.002585     -0.001021     -0.001564
    19   Atom        0.000848      0.000579     -0.001427
    20   Atom        0.001678     -0.000057     -0.001622
    21   Atom        0.001979     -0.000786     -0.001193
    22   Atom        0.057858     -0.002175     -0.055683
    23   Atom        0.006772     -0.003371     -0.003401
    24   Atom       -0.003820      0.016425     -0.012605
    25   Atom       -0.001296     -0.009608      0.010904
    26   Atom        0.016081     -0.010024     -0.006057
    27   Atom        0.001307     -0.001911      0.000603
    28   Atom        0.014261     -0.068739      0.054478
    29   Atom       -0.000439     -0.002724      0.003162
    30   Atom       -0.002540      0.005104     -0.002565
    31   Atom       -0.001891     -0.002382      0.004273
    32   Atom       -0.001515      0.002921     -0.001406
    33   Atom       -0.001876      0.003922     -0.002046
    34   Atom       -0.000902     -0.001575      0.002476
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.001279     -0.002512      0.004934
     2   Atom        0.001502     -0.000569      0.002266
     3   Atom        0.003441     -0.000685     -0.000182
     4   Atom        0.002028      0.001388      0.000980
     5   Atom        0.002643     -0.000449     -0.000431
     6   Atom        0.000733      0.000083      0.000074
     7   Atom        0.096613      0.082958      0.059176
     8   Atom       -0.001884      0.003474     -0.000279
     9   Atom        0.008525      0.006036      0.004748
    10   Atom        0.006000      0.009975      0.004401
    11   Atom       -0.001442     -0.001691      0.002021
    12   Atom       -0.000031     -0.001136      0.000193
    13   Atom       -0.032960     -0.114765      0.024030
    14   Atom       -0.160162      0.527038      3.013688
    15   Atom        0.003507     -0.002346     -0.009077
    16   Atom       -0.003686      0.004446      0.006315
    17   Atom       -0.003015      0.003224      0.002105
    18   Atom       -0.003518      0.001832     -0.001068
    19   Atom       -0.002787      0.001208     -0.001260
    20   Atom       -0.002463     -0.000380      0.000433
    21   Atom       -0.001146      0.000774     -0.000202
    22   Atom       -0.108396     -0.063405      0.048621
    23   Atom        0.000524     -0.001694      0.000216
    24   Atom       -0.007323     -0.004353      0.004261
    25   Atom       -0.006942     -0.012695      0.003429
    26   Atom       -0.001387      0.003296      0.003016
    27   Atom        0.000938      0.003058      0.001294
    28   Atom        0.041644      0.122148      0.038232
    29   Atom        0.000250     -0.003110     -0.000490
    30   Atom        0.000316      0.000061      0.001083
    31   Atom        0.001362     -0.003508     -0.003138
    32   Atom        0.000121      0.000056      0.001253
    33   Atom        0.000335     -0.000010     -0.000496
    34   Atom        0.000099     -0.001611     -0.000351
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0146    -1.957    -0.698    -0.653 -0.0752  0.9459 -0.3157
     1 C(13)  Bbb     0.0020     0.270     0.096     0.090  0.1908  0.3244  0.9265
              Bcc     0.0126     1.687     0.602     0.563  0.9787  0.0095 -0.2048
 
              Baa    -0.0081    -1.085    -0.387    -0.362 -0.0840  0.8609 -0.5019
     2 C(13)  Bbb    -0.0028    -0.372    -0.133    -0.124 -0.0195  0.5021  0.8646
              Bcc     0.0109     1.457     0.520     0.486  0.9963  0.0824 -0.0254
 
              Baa    -0.0034    -0.452    -0.161    -0.151 -0.4185  0.8983 -0.1339
     3 C(13)  Bbb    -0.0025    -0.334    -0.119    -0.111  0.0204  0.1567  0.9874
              Bcc     0.0059     0.786     0.280     0.262  0.9080  0.4106 -0.0839
 
              Baa    -0.0020    -1.053    -0.376    -0.351 -0.2274  0.8039 -0.5495
     4 H(1)   Bbb    -0.0016    -0.851    -0.304    -0.284 -0.5278  0.3725  0.7633
              Bcc     0.0036     1.904     0.679     0.635  0.8184  0.4636  0.3396
 
              Baa    -0.0020    -1.045    -0.373    -0.349 -0.4504  0.7205  0.5274
     5 H(1)   Bbb    -0.0018    -0.944    -0.337    -0.315  0.3887 -0.3735  0.8423
              Bcc     0.0037     1.989     0.710     0.663  0.8038  0.5843 -0.1118
 
              Baa    -0.0014    -0.721    -0.257    -0.241  0.0258 -0.2387  0.9707
     6 H(1)   Bbb    -0.0011    -0.594    -0.212    -0.198 -0.2091  0.9483  0.2388
              Bcc     0.0025     1.315     0.469     0.439  0.9776  0.2091  0.0254
 
              Baa    -0.0855    -3.296    -1.176    -1.099 -0.4771  0.8531 -0.2111
     7 N(14)  Bbb    -0.0847    -3.266    -1.165    -1.089 -0.4907 -0.0594  0.8693
              Bcc     0.1701     6.562     2.341     2.189  0.7291  0.5183  0.4470
 
              Baa    -0.0042    -2.265    -0.808    -0.755 -0.3556 -0.4419  0.8236
     8 H(1)   Bbb    -0.0034    -1.815    -0.648    -0.605  0.0016  0.8809  0.4733
              Bcc     0.0076     4.080     1.456     1.361  0.9347 -0.1696  0.3125
 
              Baa    -0.0146    -7.765    -2.771    -2.590 -0.5207  0.0129  0.8536
     9 H(1)   Bbb    -0.0054    -2.887    -1.030    -0.963  0.7702 -0.4243  0.4762
              Bcc     0.0200    10.652     3.801     3.553  0.3683  0.9054  0.2110
 
              Baa    -0.0145    -7.748    -2.765    -2.585 -0.5567  0.8282  0.0640
    10 H(1)   Bbb    -0.0062    -3.322    -1.186    -1.108  0.7272  0.5231 -0.4444
              Bcc     0.0207    11.071     3.950     3.693  0.4015  0.2008  0.8935
 
              Baa    -0.0072     0.519     0.185     0.173  0.0422  0.9213 -0.3866
    11 O(17)  Bbb    -0.0021     0.150     0.054     0.050  0.1905  0.3724  0.9083
              Bcc     0.0092    -0.669    -0.239    -0.223  0.9808 -0.1120 -0.1598
 
              Baa    -0.0017    -0.882    -0.315    -0.294 -0.1568  0.7754 -0.6117
    12 H(1)   Bbb    -0.0013    -0.689    -0.246    -0.230  0.2208  0.6312  0.7436
              Bcc     0.0029     1.571     0.561     0.524  0.9626 -0.0185 -0.2702
 
              Baa    -0.0847     6.128     2.187     2.044  0.6836  0.3670  0.6309
    13 O(17)  Bbb    -0.0700     5.067     1.808     1.690 -0.1322  0.9124 -0.3875
              Bcc     0.1547   -11.196    -3.995    -3.734  0.7178 -0.1815 -0.6722
 
              Baa    -4.2258  -598.290  -213.485  -199.568  0.0700  0.8016 -0.5938
    14 Cu(63) Bbb     1.7838   252.557    90.119    84.244  0.7131 -0.4565 -0.5321
              Bcc     2.4419   345.733   123.366   115.324  0.6976  0.3861  0.6036
 
              Baa    -0.0080    -0.416    -0.149    -0.139 -0.0062  0.5613  0.8276
    15 Cl(35) Bbb    -0.0047    -0.248    -0.088    -0.083  0.9682 -0.2036  0.1453
              Bcc     0.0127     0.664     0.237     0.222  0.2501  0.8022 -0.5422
 
              Baa    -0.0152    -2.038    -0.727    -0.680  0.1944  0.8853 -0.4225
    16 C(13)  Bbb     0.0023     0.304     0.109     0.102 -0.2345  0.4602  0.8563
              Bcc     0.0129     1.733     0.618     0.578  0.9525 -0.0674  0.2971
 
              Baa    -0.0081    -1.091    -0.389    -0.364  0.2381  0.7984 -0.5530
    17 C(13)  Bbb    -0.0025    -0.332    -0.118    -0.111 -0.0716  0.5822  0.8098
              Bcc     0.0106     1.422     0.507     0.474  0.9686 -0.1532  0.1958
 
              Baa    -0.0032    -0.426    -0.152    -0.142  0.5306  0.8465 -0.0421
    18 C(13)  Bbb    -0.0022    -0.296    -0.106    -0.099 -0.2261  0.1893  0.9555
              Bcc     0.0054     0.722     0.258     0.241  0.8169 -0.4975  0.2919
 
              Baa    -0.0021    -1.130    -0.403    -0.377  0.5015  0.7329  0.4597
    19 H(1)   Bbb    -0.0019    -1.035    -0.369    -0.345 -0.5256 -0.1640  0.8348
              Bcc     0.0041     2.165     0.773     0.722  0.6872 -0.6602  0.3030
 
              Baa    -0.0019    -1.007    -0.359    -0.336  0.4375  0.7170 -0.5427
    20 H(1)   Bbb    -0.0016    -0.852    -0.304    -0.284  0.3912  0.3916  0.8328
              Bcc     0.0035     1.859     0.663     0.620  0.8097 -0.5767 -0.1092
 
              Baa    -0.0014    -0.741    -0.264    -0.247 -0.3009 -0.2655  0.9160
    21 H(1)   Bbb    -0.0012    -0.626    -0.223    -0.209  0.2453  0.9066  0.3434
              Bcc     0.0026     1.367     0.488     0.456  0.9216 -0.3280  0.2077
 
              Baa    -0.0848    -3.269    -1.167    -1.091  0.4408  0.8083 -0.3903
    22 N(14)  Bbb    -0.0840    -3.239    -1.156    -1.081  0.4938  0.1447  0.8574
              Bcc     0.1688     6.509     2.322     2.171  0.7495 -0.5707 -0.3354
 
              Baa    -0.0039    -2.061    -0.735    -0.688  0.1586 -0.5336  0.8307
    23 H(1)   Bbb    -0.0032    -1.710    -0.610    -0.571  0.0462  0.8444  0.5336
              Bcc     0.0071     3.772     1.346     1.258  0.9863  0.0462 -0.1586
 
              Baa    -0.0144    -7.710    -2.751    -2.572  0.3515 -0.0457  0.9351
    24 H(1)   Bbb    -0.0053    -2.804    -1.001    -0.935  0.8794  0.3586 -0.3131
              Bcc     0.0197    10.514     3.752     3.507 -0.3210  0.9324  0.1662
 
              Baa    -0.0142    -7.595    -2.710    -2.533  0.6107  0.7651  0.2041
    25 H(1)   Bbb    -0.0061    -3.272    -1.168    -1.092 -0.5748  0.6056 -0.5502
              Bcc     0.0204    10.868     3.878     3.625 -0.5446  0.2187  0.8097
 
              Baa    -0.0119     0.864     0.308     0.288  0.1013  0.8609 -0.4986
    26 O(17)  Bbb    -0.0047     0.337     0.120     0.112 -0.1020  0.5075  0.8556
              Bcc     0.0166    -1.201    -0.428    -0.401  0.9896 -0.0358  0.1392
 
              Baa    -0.0026    -1.362    -0.486    -0.454  0.2712  0.7695 -0.5782
    27 H(1)   Bbb    -0.0019    -0.996    -0.355    -0.332  0.6431 -0.5918 -0.4860
              Bcc     0.0044     2.358     0.841     0.786  0.7162  0.2400  0.6553
 
              Baa    -0.0934     6.762     2.413     2.255  0.7285 -0.4950 -0.4736
    28 O(17)  Bbb    -0.0778     5.632     2.010     1.879  0.2576  0.8385 -0.4801
              Bcc     0.1713   -12.394    -4.422    -4.134  0.6348  0.2277  0.7384
 
              Baa    -0.0028     0.200     0.071     0.067  0.0093  0.9961  0.0872
    29 O(17)  Bbb    -0.0022     0.161     0.058     0.054  0.8671 -0.0515  0.4954
              Bcc     0.0050    -0.361    -0.129    -0.121 -0.4980 -0.0710  0.8643
 
              Baa    -0.0027     0.197     0.070     0.066 -0.1063 -0.1322  0.9855
    30 O(17)  Bbb    -0.0026     0.185     0.066     0.062  0.9935 -0.0551  0.0997
              Bcc     0.0053    -0.381    -0.136    -0.127  0.0411  0.9897  0.1372
 
              Baa    -0.0036    -1.938    -0.692    -0.646  0.1469  0.8953  0.4206
    31 H(1)   Bbb    -0.0035    -1.847    -0.659    -0.616  0.9106 -0.2884  0.2959
              Bcc     0.0071     3.786     1.351     1.263 -0.3862 -0.3395  0.8576
 
              Baa    -0.0017    -0.931    -0.332    -0.311 -0.0987 -0.2556  0.9617
    32 H(1)   Bbb    -0.0015    -0.809    -0.289    -0.270  0.9947 -0.0520  0.0883
              Bcc     0.0033     1.740     0.621     0.580  0.0275  0.9654  0.2594
 
              Baa    -0.0021    -1.114    -0.398    -0.372 -0.0923  0.0871  0.9919
    33 H(1)   Bbb    -0.0019    -1.010    -0.361    -0.337  0.9941 -0.0491  0.0968
              Bcc     0.0040     2.125     0.758     0.709  0.0571  0.9950 -0.0820
 
              Baa    -0.0016    -0.865    -0.309    -0.289  0.3964  0.8883  0.2318
    34 H(1)   Bbb    -0.0015    -0.815    -0.291    -0.272  0.8402 -0.4528  0.2984
              Bcc     0.0031     1.680     0.600     0.560 -0.3700 -0.0765  0.9259
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon May 17 10:25:09 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     277
 Leave Link  701 at Mon May 17 10:25:22 2021, MaxMem=  4294967296 cpu:       201.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 17 10:25:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon May 17 10:30:31 2021, MaxMem=  4294967296 cpu:      4947.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.83694897D+00 6.11909551D+00 1.45526079D-01
 Polarizability= 1.99060537D+02-2.11621851D+00 1.63826633D+02
                 2.65735450D+00 5.83560783D+00 1.64993807D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001599   -0.000178160   -0.000131589
      2        6           0.000125711   -0.000014766    0.000029269
      3        6           0.000059998    0.000138556   -0.000010815
      4        1          -0.000011693   -0.000039324   -0.000070385
      5        1           0.000003050    0.000067666    0.000104373
      6        1          -0.000044323   -0.000117369    0.000052833
      7        7          -0.000098752    0.000093771    0.000092459
      8        1          -0.000116531    0.000076135    0.000002522
      9        1           0.000029914    0.000087916   -0.000036441
     10        1          -0.000009183   -0.000058616    0.000010253
     11        8          -0.000032181    0.000016724   -0.000092810
     12        1           0.000008552   -0.000001996    0.000044454
     13        8           0.000025804   -0.000053611    0.000027532
     14       29           0.000048219   -0.000008722    0.000041232
     15       17           0.000008859   -0.000040351   -0.000073352
     16        6          -0.000057790    0.000022656   -0.000071681
     17        6          -0.000023260   -0.000050298    0.000006177
     18        6          -0.000017364    0.000006097    0.000016132
     19        1          -0.000022478    0.000008205    0.000022913
     20        1           0.000003437   -0.000001046    0.000040085
     21        1          -0.000001433    0.000004105    0.000020525
     22        7          -0.000023580    0.000051484    0.000051351
     23        1          -0.000021708    0.000041741   -0.000008120
     24        1           0.000017378    0.000020949   -0.000011686
     25        1           0.000024181   -0.000024010    0.000069133
     26        8           0.000039036    0.000036780   -0.000031247
     27        1          -0.000015051    0.000021154    0.000027556
     28        8           0.000016065   -0.000018979   -0.000023981
     29        8           0.000017799   -0.000130872    0.000093750
     30        8           0.000029379    0.000028924   -0.000130694
     31        1           0.000060463    0.000029627   -0.000097831
     32        1           0.000008165   -0.000077511   -0.000005148
     33        1          -0.000011284    0.000014565    0.000051975
     34        1          -0.000021000    0.000048572   -0.000008742
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000178160 RMS     0.000056485
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon May 17 10:30:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000191862 RMS     0.000047044
 Search for a local minimum.
 Step number   1 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47044D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00017   0.00034   0.00047   0.00098   0.00122
     Eigenvalues ---    0.00185   0.00251   0.00282   0.00304   0.00331
     Eigenvalues ---    0.00339   0.00345   0.00389   0.00435   0.00461
     Eigenvalues ---    0.00707   0.00901   0.00961   0.01032   0.01150
     Eigenvalues ---    0.01335   0.01404   0.01562   0.01939   0.01982
     Eigenvalues ---    0.02283   0.02784   0.02837   0.02894   0.02980
     Eigenvalues ---    0.03407   0.03587   0.03906   0.04031   0.04090
     Eigenvalues ---    0.04246   0.04546   0.04726   0.04775   0.04820
     Eigenvalues ---    0.04854   0.04963   0.04996   0.05450   0.05582
     Eigenvalues ---    0.05882   0.06396   0.06951   0.07520   0.07910
     Eigenvalues ---    0.08508   0.10583   0.11980   0.12627   0.12947
     Eigenvalues ---    0.13340   0.13728   0.15787   0.16048   0.16163
     Eigenvalues ---    0.16776   0.17411   0.17693   0.20602   0.20767
     Eigenvalues ---    0.22500   0.23795   0.25118   0.29419   0.29982
     Eigenvalues ---    0.31237   0.31279   0.33569   0.33870   0.35899
     Eigenvalues ---    0.35985   0.36050   0.36099   0.36209   0.36590
     Eigenvalues ---    0.36866   0.37168   0.41709   0.45605   0.46427
     Eigenvalues ---    0.47979   0.50384   0.51041   0.52499   0.55212
     Eigenvalues ---    0.55923   0.57252   0.57961   0.58144   0.79452
     Eigenvalues ---    0.81834
 RFO step:  Lambda=-4.59853417D-05 EMin= 1.68076477D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.03236319 RMS(Int)=  0.00027039
 Iteration  2 RMS(Cart)=  0.00043674 RMS(Int)=  0.00006743
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00006743
 ITry= 1 IFail=0 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86718   0.00019   0.00000   0.00061   0.00071   2.86788
    R2        2.46304   0.00000   0.00000  -0.00006  -0.00006   2.46297
    R3        2.30379  -0.00001   0.00000   0.00000   0.00008   2.30387
    R4        2.88016   0.00005   0.00000  -0.00012  -0.00012   2.88004
    R5        2.77532   0.00001   0.00000  -0.00017  -0.00016   2.77516
    R6        2.05698  -0.00009   0.00000  -0.00017  -0.00017   2.05681
    R7        2.04931  -0.00008   0.00000  -0.00008  -0.00008   2.04923
    R8        2.05162  -0.00002   0.00000  -0.00005  -0.00005   2.05157
    R9        2.05216  -0.00002   0.00000  -0.00012  -0.00012   2.05204
   R10        1.92167   0.00007   0.00000   0.00021   0.00029   1.92196
   R11        1.90730   0.00002   0.00000   0.00001   0.00001   1.90731
   R12        3.84234  -0.00001   0.00000  -0.00059  -0.00073   3.84160
   R13        3.85049  -0.00002   0.00000   0.00602   0.00612   3.85661
   R14        1.81297   0.00003   0.00000   0.00017   0.00017   1.81314
   R15        3.83891   0.00003   0.00000   0.00132   0.00129   3.84020
   R16        4.65420   0.00000   0.00000  -0.00149  -0.00149   4.65271
   R17        3.84361  -0.00004   0.00000  -0.00218  -0.00228   3.84132
   R18        3.80844   0.00003   0.00000   0.00267   0.00269   3.81113
   R19        2.85086   0.00009   0.00000   0.00029   0.00029   2.85115
   R20        2.45713  -0.00003   0.00000  -0.00013  -0.00013   2.45700
   R21        2.31080   0.00009   0.00000   0.00011   0.00013   2.31093
   R22        2.87910   0.00000   0.00000  -0.00019  -0.00019   2.87891
   R23        2.77486   0.00005   0.00000  -0.00006  -0.00008   2.77478
   R24        2.05657  -0.00002   0.00000   0.00001   0.00001   2.05658
   R25        2.05274  -0.00002   0.00000  -0.00003  -0.00003   2.05272
   R26        2.04945   0.00002   0.00000   0.00004   0.00004   2.04950
   R27        2.04744   0.00000   0.00000  -0.00001  -0.00001   2.04742
   R28        1.91751   0.00003   0.00000   0.00023   0.00019   1.91769
   R29        1.92129   0.00006   0.00000   0.00002   0.00002   1.92131
   R30        3.94543   0.00000   0.00000  -0.00269  -0.00268   3.94275
   R31        3.69777   0.00000   0.00000   0.00939   0.00939   3.70716
   R32        1.82094  -0.00003   0.00000  -0.00004  -0.00004   1.82090
   R33        1.82296   0.00004   0.00000   0.00020   0.00020   1.82316
   R34        1.80451   0.00000   0.00000  -0.00002  -0.00002   1.80449
   R35        1.80740  -0.00006   0.00000  -0.00012  -0.00012   1.80729
   R36        1.80761  -0.00003   0.00000  -0.00011  -0.00011   1.80750
    A1        2.09268   0.00002   0.00000   0.00050   0.00050   2.09318
    A2        2.12122  -0.00003   0.00000  -0.00084  -0.00084   2.12038
    A3        2.06857   0.00001   0.00000   0.00034   0.00034   2.06891
    A4        1.99224   0.00008   0.00000   0.00235   0.00237   1.99460
    A5        1.87637  -0.00001   0.00000  -0.00103  -0.00108   1.87529
    A6        1.82592  -0.00001   0.00000  -0.00010  -0.00010   1.82582
    A7        1.97235   0.00000   0.00000   0.00072   0.00075   1.97310
    A8        1.90658  -0.00002   0.00000   0.00026   0.00025   1.90683
    A9        1.88191  -0.00005   0.00000  -0.00254  -0.00254   1.87936
   A10        1.89877  -0.00003   0.00000  -0.00050  -0.00050   1.89826
   A11        1.94441   0.00014   0.00000   0.00081   0.00081   1.94522
   A12        1.95638  -0.00017   0.00000  -0.00052  -0.00052   1.95586
   A13        1.89791  -0.00006   0.00000  -0.00039  -0.00039   1.89751
   A14        1.86415   0.00005   0.00000  -0.00030  -0.00030   1.86385
   A15        1.89971   0.00007   0.00000   0.00086   0.00086   1.90057
   A16        1.94513   0.00002   0.00000   0.00076   0.00089   1.94602
   A17        1.91592  -0.00003   0.00000  -0.00089  -0.00084   1.91508
   A18        1.95193   0.00000   0.00000  -0.00300  -0.00311   1.94882
   A19        1.85995   0.00003   0.00000   0.00112   0.00107   1.86102
   A20        1.85941   0.00001   0.00000  -0.00127  -0.00131   1.85810
   A21        1.92881  -0.00002   0.00000   0.00353   0.00355   1.93236
   A22        2.66669  -0.00003   0.00000  -0.01594  -0.01620   2.65049
   A23        1.98525  -0.00007   0.00000  -0.00042  -0.00042   1.98483
   A24        2.00382   0.00000   0.00000  -0.00149  -0.00164   2.00217
   A25        1.41204   0.00003   0.00000  -0.00090  -0.00085   1.41119
   A26        1.73021   0.00002   0.00000   0.00315   0.00319   1.73340
   A27        1.70470  -0.00002   0.00000  -0.00202  -0.00205   1.70265
   A28        2.80158  -0.00001   0.00000  -0.00644  -0.00647   2.79511
   A29        1.75079  -0.00008   0.00000  -0.01251  -0.01250   1.73829
   A30        2.69780   0.00008   0.00000   0.00782   0.00777   2.70557
   A31        1.59071  -0.00002   0.00000   0.00290   0.00295   1.59365
   A32        1.83181  -0.00001   0.00000   0.00489   0.00493   1.83675
   A33        1.74145  -0.00002   0.00000   0.00329   0.00329   1.74474
   A34        1.42959   0.00003   0.00000  -0.00060  -0.00063   1.42897
   A35        2.00837   0.00000   0.00000   0.00032   0.00034   2.00870
   A36        2.14018   0.00000   0.00000  -0.00050  -0.00052   2.13966
   A37        2.13428  -0.00001   0.00000   0.00017   0.00018   2.13445
   A38        1.96562   0.00006   0.00000   0.00129   0.00127   1.96690
   A39        1.88757  -0.00003   0.00000  -0.00079  -0.00085   1.88672
   A40        1.83211   0.00001   0.00000  -0.00005   0.00000   1.83210
   A41        1.97992  -0.00002   0.00000   0.00053   0.00059   1.98051
   A42        1.90367  -0.00005   0.00000  -0.00036  -0.00037   1.90329
   A43        1.88772   0.00004   0.00000  -0.00074  -0.00076   1.88697
   A44        1.93686   0.00003   0.00000   0.00057   0.00057   1.93744
   A45        1.90365  -0.00003   0.00000  -0.00038  -0.00038   1.90327
   A46        1.93188  -0.00001   0.00000  -0.00015  -0.00015   1.93174
   A47        1.89818   0.00000   0.00000   0.00003   0.00003   1.89822
   A48        1.89729   0.00000   0.00000  -0.00008  -0.00008   1.89721
   A49        1.89521   0.00001   0.00000   0.00000   0.00000   1.89520
   A50        1.95452   0.00002   0.00000  -0.00004  -0.00001   1.95451
   A51        1.86704   0.00001   0.00000  -0.00408  -0.00431   1.86272
   A52        1.90136  -0.00013   0.00000   0.00130   0.00136   1.90272
   A53        1.94597  -0.00005   0.00000  -0.00084  -0.00071   1.94526
   A54        1.90908   0.00007   0.00000   0.00134   0.00130   1.91037
   A55        1.88387   0.00006   0.00000   0.00238   0.00242   1.88630
   A56        2.64448  -0.00001   0.00000   0.00106   0.00048   2.64496
   A57        2.66450  -0.00010   0.00000  -0.00626  -0.00626   2.65824
   A58        1.93557   0.00000   0.00000  -0.00005  -0.00005   1.93552
   A59        1.99462  -0.00003   0.00000  -0.00079  -0.00080   1.99383
   A60        1.65488  -0.00014   0.00000  -0.00106  -0.00107   1.65381
   A61        2.19755  -0.00001   0.00000  -0.00755  -0.00755   2.19000
   A62        1.86217   0.00007   0.00000   0.00032   0.00031   1.86248
   A63        1.38868   0.00000   0.00000   0.00448   0.00432   1.39300
   A64        2.06374  -0.00006   0.00000  -0.01087  -0.01090   2.05285
   A65        2.04405   0.00007   0.00000   0.01116   0.01122   2.05527
   A66        2.06070  -0.00004   0.00000  -0.00927  -0.00916   2.05154
   A67        2.04100   0.00004   0.00000   0.00524   0.00512   2.04613
   A68        1.84768   0.00000   0.00000   0.00002   0.00004   1.84772
    D1        0.74335  -0.00003   0.00000  -0.00848  -0.00848   0.73487
    D2        2.94589   0.00002   0.00000  -0.00665  -0.00664   2.93925
    D3       -1.33966  -0.00004   0.00000  -0.01003  -0.01003  -1.34969
    D4       -2.43954  -0.00003   0.00000  -0.00845  -0.00844  -2.44798
    D5       -0.23700   0.00002   0.00000  -0.00663  -0.00660  -0.24360
    D6        1.76064  -0.00004   0.00000  -0.01000  -0.00999   1.75065
    D7       -0.05377   0.00003   0.00000   0.00460   0.00461  -0.04916
    D8        3.12788   0.00002   0.00000   0.00461   0.00460   3.13248
    D9        0.00922  -0.00003   0.00000  -0.00956  -0.00958  -0.00036
   D10        3.11007  -0.00003   0.00000  -0.00953  -0.00953   3.10054
   D11        3.10253   0.00004   0.00000   0.00129   0.00128   3.10381
   D12        1.01051   0.00004   0.00000   0.00161   0.00160   1.01211
   D13       -1.12310  -0.00003   0.00000   0.00028   0.00027  -1.12283
   D14        0.95111  -0.00002   0.00000   0.00022   0.00023   0.95134
   D15       -1.14090  -0.00001   0.00000   0.00053   0.00054  -1.14036
   D16        3.00867  -0.00008   0.00000  -0.00079  -0.00078   3.00789
   D17       -1.14378   0.00006   0.00000   0.00278   0.00278  -1.14100
   D18        3.04738   0.00007   0.00000   0.00310   0.00310   3.05048
   D19        0.91377   0.00000   0.00000   0.00177   0.00178   0.91554
   D20       -1.74208  -0.00003   0.00000   0.02205   0.02207  -1.72001
   D21        2.48465  -0.00006   0.00000   0.02076   0.02073   2.50538
   D22        0.33721  -0.00001   0.00000   0.01894   0.01893   0.35613
   D23        0.47217   0.00007   0.00000   0.02483   0.02485   0.49703
   D24       -1.58428   0.00004   0.00000   0.02353   0.02351  -1.56076
   D25        2.55146   0.00009   0.00000   0.02172   0.02171   2.57317
   D26        2.58115   0.00001   0.00000   0.02387   0.02389   2.60505
   D27        0.52470  -0.00002   0.00000   0.02257   0.02256   0.54726
   D28       -1.62275   0.00003   0.00000   0.02075   0.02075  -1.60199
   D29        2.73793   0.00002   0.00000  -0.01215  -0.01229   2.72563
   D30       -1.45537   0.00001   0.00000  -0.01210  -0.01214  -1.46751
   D31        0.60437   0.00000   0.00000  -0.00809  -0.00815   0.59621
   D32       -0.27787  -0.00001   0.00000  -0.01906  -0.01906  -0.29694
   D33        1.45148  -0.00008   0.00000  -0.03239  -0.03240   1.41908
   D34       -2.97149  -0.00009   0.00000  -0.02717  -0.02714  -2.99864
   D35       -1.44572  -0.00007   0.00000  -0.03470  -0.03472  -1.48044
   D36        1.85139   0.00002   0.00000  -0.02075  -0.02068   1.83071
   D37       -2.70244  -0.00006   0.00000  -0.03409  -0.03402  -2.73646
   D38       -0.84223  -0.00007   0.00000  -0.02887  -0.02876  -0.87099
   D39        0.68355  -0.00004   0.00000  -0.03640  -0.03633   0.64721
   D40       -2.41799   0.00005   0.00000  -0.01834  -0.01834  -2.43633
   D41       -0.68864  -0.00003   0.00000  -0.03167  -0.03168  -0.72031
   D42        1.17158  -0.00003   0.00000  -0.02646  -0.02642   1.14516
   D43        2.69735  -0.00001   0.00000  -0.03399  -0.03400   2.66336
   D44       -0.08797   0.00005   0.00000   0.03482   0.03465  -0.05332
   D45        1.94310   0.00000   0.00000   0.02589   0.02581   1.96890
   D46       -2.09583   0.00001   0.00000   0.02638   0.02627  -2.06956
   D47        0.15345   0.00002   0.00000   0.01613   0.01616   0.16960
   D48       -1.55203  -0.00002   0.00000   0.01133   0.01129  -1.54073
   D49        1.70236   0.00001   0.00000   0.00792   0.00783   1.71020
   D50        2.98316   0.00000   0.00000   0.00810   0.00808   2.99124
   D51        2.95731   0.00002   0.00000   0.00491   0.00486   2.96218
   D52        0.82035   0.00005   0.00000   0.00872   0.00864   0.82899
   D53       -1.21182   0.00004   0.00000   0.00745   0.00741  -1.20441
   D54        1.47481  -0.00001   0.00000   0.01163   0.01168   1.48649
   D55       -0.66216   0.00003   0.00000   0.01544   0.01546  -0.64669
   D56       -2.69433   0.00002   0.00000   0.01417   0.01423  -2.68010
   D57       -1.55191   0.00003   0.00000   0.00857   0.00855  -1.54335
   D58        2.59431   0.00006   0.00000   0.01238   0.01233   2.60664
   D59        0.56214   0.00005   0.00000   0.01111   0.01110   0.57324
   D60        0.15893   0.00002   0.00000   0.01132   0.01130   0.17022
   D61       -1.97804   0.00005   0.00000   0.01514   0.01508  -1.96296
   D62        2.27297   0.00004   0.00000   0.01386   0.01385   2.28682
   D63       -1.67254  -0.00001   0.00000   0.00130   0.00135  -1.67119
   D64       -2.81227  -0.00007   0.00000  -0.01302  -0.01296  -2.82523
   D65        1.71392   0.00001   0.00000  -0.00100  -0.00096   1.71295
   D66       -0.09925   0.00001   0.00000  -0.00557  -0.00557  -0.10481
   D67       -0.85215   0.00002   0.00000   0.01147   0.01147  -0.84068
   D68       -3.05417   0.00003   0.00000   0.01047   0.01045  -3.04373
   D69        1.21687   0.00000   0.00000   0.01170   0.01169   1.22857
   D70        2.31780   0.00004   0.00000   0.01181   0.01177   2.32956
   D71        0.11578   0.00004   0.00000   0.01081   0.01074   0.12652
   D72       -1.89636   0.00001   0.00000   0.01203   0.01199  -1.88437
   D73       -3.09838   0.00002   0.00000   0.00085   0.00083  -3.09755
   D74        0.01496   0.00000   0.00000   0.00050   0.00052   0.01549
   D75        0.01597  -0.00004   0.00000  -0.00165  -0.00162   0.01435
   D76       -3.09525  -0.00002   0.00000  -0.00129  -0.00131  -3.09655
   D77       -1.09260   0.00000   0.00000   0.00549   0.00551  -1.08709
   D78        3.09974   0.00000   0.00000   0.00533   0.00536   3.10510
   D79        1.01563   0.00002   0.00000   0.00567   0.00569   1.02132
   D80        1.05878   0.00000   0.00000   0.00586   0.00584   1.06462
   D81       -1.03207   0.00000   0.00000   0.00571   0.00569  -1.02638
   D82       -3.11618   0.00001   0.00000   0.00604   0.00603  -3.11016
   D83       -3.11922  -0.00001   0.00000   0.00501   0.00500  -3.11422
   D84        1.07312  -0.00001   0.00000   0.00486   0.00485   1.07797
   D85       -1.01100   0.00001   0.00000   0.00519   0.00518  -1.00581
   D86       -0.18295  -0.00003   0.00000  -0.01422  -0.01418  -0.19713
   D87        1.90840  -0.00003   0.00000  -0.02004  -0.02018   1.88822
   D88       -2.29253   0.00006   0.00000  -0.01674  -0.01677  -2.30930
   D89       -2.37658  -0.00008   0.00000  -0.01567  -0.01561  -2.39219
   D90       -0.28523  -0.00007   0.00000  -0.02149  -0.02161  -0.30684
   D91        1.79702   0.00002   0.00000  -0.01819  -0.01820   1.77882
   D92        1.79243  -0.00002   0.00000  -0.01503  -0.01498   1.77745
   D93       -2.39940  -0.00002   0.00000  -0.02086  -0.02098  -2.42038
   D94       -0.31715   0.00007   0.00000  -0.01756  -0.01757  -0.33472
   D95       -0.52980   0.00004   0.00000   0.05312   0.05311  -0.47668
   D96       -2.67209   0.00003   0.00000   0.05640   0.05641  -2.61568
   D97        1.51394  -0.00007   0.00000   0.05373   0.05368   1.56762
   D98       -0.96680   0.00007   0.00000   0.02594   0.02585  -0.94095
   D99        1.17480   0.00007   0.00000   0.02757   0.02753   1.20233
   D100      -2.98818   0.00009   0.00000   0.02879   0.02892  -2.95926
   D101       0.03066  -0.00008   0.00000  -0.06764  -0.06775  -0.03710
   D102      -2.00368  -0.00001   0.00000  -0.05700  -0.05704  -2.06073
   D103       2.04183  -0.00001   0.00000  -0.05280  -0.05285   1.98898
   D104       0.70986   0.00007   0.00000  -0.03060  -0.03061   0.67926
   D105       2.71076   0.00003   0.00000  -0.03426  -0.03425   2.67651
   D106       2.26500  -0.00005   0.00000  -0.00871  -0.00871   2.25630
         Item               Value     Threshold  Converged?
 Maximum Force            0.000192     0.000450     YES
 RMS     Force            0.000047     0.000300     YES
 Maximum Displacement     0.161318     0.001800     NO 
 RMS     Displacement     0.032377     0.001200     NO 
 Predicted change in Energy=-2.413575D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon May 17 10:30:31 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.706515   -0.375390   -0.957962
      2          6           0        2.881191    0.255354    0.411275
      3          6           0        3.921860    1.367693    0.460770
      4          1           0        3.946062    1.778299    1.464140
      5          1           0        3.684084    2.165199   -0.236414
      6          1           0        4.921458    1.000824    0.247771
      7          7           0        1.554669    0.688209    0.869112
      8          1           0        3.200974   -0.564091    1.052290
      9          1           0        1.408650    1.680938    0.703050
     10          1           0        1.475409    0.547297    1.865385
     11          8           0        3.751803   -0.640546   -1.689935
     12          1           0        4.580508   -0.361828   -1.294780
     13          8           0        1.605585   -0.683760   -1.381279
     14         29           0        0.066436   -0.285577   -0.115539
     15         17           0        0.041755   -2.383228    1.173344
     16          6           0       -2.408272   -0.305396   -1.325151
     17          6           0       -2.742202    0.510793   -0.100936
     18          6           0       -3.559656    1.753967   -0.428336
     19          1           0       -3.003876    2.426074   -1.075887
     20          1           0       -3.797030    2.274343    0.493133
     21          1           0       -4.486083    1.483942   -0.920964
     22          7           0       -1.489884    0.804029    0.607413
     23          1           0       -3.337724   -0.151367    0.524589
     24          1           0       -1.230743    1.780762    0.514369
     25          1           0       -1.605018    0.601070    1.596990
     26          8           0       -3.410552   -0.545951   -2.117649
     27          1           0       -3.138975   -1.102102   -2.856181
     28          8           0       -1.284978   -0.736997   -1.542855
     29          8           0       -1.849697   -0.636460    3.099355
     30          8           0        0.198054    3.297590    0.409991
     31          1           0       -1.255892   -1.309722    2.745944
     32          1           0        0.181492    3.968420    1.091434
     33          1           0        0.276674    3.768593   -0.418770
     34          1           0       -1.576989   -0.475313    4.000181
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517617   0.000000
     3  C    2.555035   1.524054   0.000000
     4  H    3.470077   2.135845   1.084405   0.000000
     5  H    2.816180   2.170633   1.085642   1.763578   0.000000
     6  H    2.872931   2.178336   1.085891   1.742246   1.766720
     7  N    2.407528   1.468550   2.496404   2.694645   2.817462
     8  H    2.078752   1.088416   2.145078   2.492301   3.056661
     9  H    2.944809   2.070218   2.544219   2.650886   2.508924
    10  H    3.215317   2.043499   2.937876   2.789353   3.451581
    11  O    1.303350   2.444522   2.947453   3.979541   3.160620
    12  H    1.904070   2.485803   2.550886   3.548846   2.882634
    13  O    1.219154   2.392145   3.600936   4.431251   3.707755
    14  Cu   2.772680   2.914273   4.234351   4.669739   4.371303
    15  Cl   3.959145   3.950350   5.443564   5.713710   5.995179
    16  C    5.128428   5.595359   6.786702   7.245653   6.663783
    17  C    5.586441   5.652447   6.742368   6.984906   6.637211
    18  C    6.639244   6.665981   7.544057   7.740662   7.257941
    19  H    6.361656   6.446526   7.172678   7.427852   6.745486
    20  H    7.170973   6.977224   7.772022   7.819488   7.517395
    21  H    7.429128   7.586898   8.521515   8.767921   8.227050
    22  N    4.631543   4.409741   5.442995   5.588621   5.416159
    23  H    6.227436   6.233231   7.417087   7.593412   7.433128
    24  H    4.724272   4.386969   5.169412   5.263210   4.986682
    25  H    5.105935   4.653119   5.694304   5.676091   5.812270
    26  O    6.228360   6.828146   8.004658   8.505946   7.824529
    27  H    6.188787   6.982933   8.182753   8.784055   8.005783
    28  O    4.050293   4.707478   5.962835   6.537011   5.900942
    29  O    6.106476   5.513838   6.655046   6.488128   7.042683
    30  O    4.653434   4.056406   4.194498   4.179359   3.721902
    31  H    5.503868   5.001560   6.260966   6.183787   6.735941
    32  H    5.426274   4.640889   4.599117   4.371216   4.157276
    33  H    4.833988   4.451442   4.452560   4.579413   3.770221
    34  H    6.552983   5.769705   6.794222   6.481849   7.252581
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437886   0.000000
     8  H    2.460950   2.076567   0.000000
     9  H    3.606891   1.017059   2.893881   0.000000
    10  H    3.833748   1.009306   2.207687   1.624999   0.000000
    11  O    2.795871   3.625150   2.798045   4.075050   4.385573
    12  H    2.086271   3.865321   2.729974   4.269063   4.522698
    13  O    4.060375   2.636125   2.912361   3.158324   3.474662
    14  Cu   5.035679   2.032888   3.356594   2.517699   2.569619
    15  Cl   6.009992   3.437324   3.647545   4.313586   3.335006
    16  C    7.609550   4.637558   6.097769   4.756891   5.097998
    17  C    7.687225   4.408579   6.148711   4.386936   4.653600
    18  C    8.541290   5.382892   7.298751   5.096021   5.662957
    19  H    8.160535   5.252002   7.209049   4.815623   5.678457
    20  H    8.814426   5.594450   7.572412   5.243596   5.715275
    21  H    9.492164   6.350453   8.196281   6.117524   6.646836
    22  N    6.424436   3.057974   4.906507   3.029788   3.231310
    23  H    8.343756   4.975851   6.572928   5.090899   5.045008
    24  H    6.207170   3.012978   5.042599   2.648010   3.266487
    25  H    6.676459   3.243613   4.975125   3.323769   3.092565
    26  O    8.798302   5.924299   7.332197   6.011662   6.397840
    27  H    8.889735   6.254064   7.467299   6.410485   6.804868
    28  O    6.689261   3.989034   5.185406   4.259827   4.570038
    29  O    7.527336   4.280005   5.450229   4.661485   3.739023
    30  O    5.254712   2.976586   4.933828   2.040830   3.363617
    31  H    7.052599   3.926001   4.825773   4.496360   3.418173
    32  H    5.655589   3.562980   5.446325   2.624754   3.738623
    33  H    5.447829   3.575007   5.430257   2.626433   4.126872
    34  H    7.647836   4.578719   5.614880   4.943130   3.862670
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959471   0.000000
    13  O    2.168730   2.993542   0.000000
    14  Cu   4.023264   4.666183   2.032148   0.000000
    15  Cl   4.999977   5.547790   3.443814   2.462107   0.000000
    16  C    6.179961   6.989074   4.032041   2.754584   4.069704
    17  C    6.783996   7.470530   4.687162   2.919395   4.213023
    18  C    7.796330   8.455151   5.790538   4.172065   5.714186
    19  H    7.444489   8.083514   5.568794   4.207391   6.120808
    20  H    8.381363   8.962655   6.438326   4.674403   6.073872
    21  H    8.542104   9.260112   6.482225   4.950287   6.312087
    22  N    5.902533   6.467397   3.968670   2.032741   3.581173
    23  H    7.443440   8.127287   5.324667   3.466422   4.101580
    24  H    5.962168   6.452468   4.208575   2.519765   4.403670
    25  H    6.406327   6.895669   4.563864   2.551992   3.434730
    26  O    7.175738   8.035425   5.071771   4.020657   5.111227
    27  H    7.003997   7.910524   4.986100   4.295636   5.291068
    28  O    5.039851   5.882705   2.895565   2.016762   3.442097
    29  O    7.369812   7.793034   5.658383   3.759020   3.215324
    30  O    5.705063   5.958481   4.587041   3.623892   5.734007
    31  H    6.723231   7.161670   5.061013   3.314440   2.304208
    32  H    6.459544   6.617886   5.457576   4.423405   6.353713
    33  H    5.756118   6.029159   4.745089   4.070926   6.358845
    34  H    7.797484   8.121839   6.255585   4.435764   3.775113
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508766   0.000000
    18  C    2.524072   1.523451   0.000000
    19  H    2.806743   2.165019   1.086250   0.000000
    20  H    3.448168   2.139086   1.084547   1.764636   0.000000
    21  H    2.771714   2.158839   1.083450   1.763108   1.760454
    22  N    2.410200   1.468348   2.501822   2.785086   2.738212
    23  H    2.075847   1.088294   2.141873   3.052242   2.469012
    24  H    3.020341   2.067832   2.512617   2.467659   2.613408
    25  H    3.163196   2.045554   3.041665   3.525864   2.970397
    26  O    1.300187   2.372874   2.857557   3.175466   3.862591
    27  H    1.874225   3.217177   3.772073   3.954203   4.801179
    28  O    1.222892   2.399919   3.552635   3.630109   4.418577
    29  O    4.471896   3.514913   4.591590   5.305081   4.365463
    30  O    4.773381   4.083184   4.148005   3.635895   4.124881
    31  H    4.348616   3.691628   4.976904   5.622990   4.937415
    32  H    5.550880   4.682405   4.605397   4.150022   4.365375
    33  H    4.962645   4.452852   4.333155   3.605020   4.433894
    34  H    5.392501   4.375990   5.339703   6.018349   4.978813
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.431534   0.000000
    23  H    2.466290   2.081863   0.000000
    24  H    3.570087   1.014800   2.858775   0.000000
    25  H    3.926842   1.016716   2.172205   1.644331   0.000000
    26  O    2.590229   3.596856   2.672531   4.134329   4.286508
    27  H    3.499627   4.283610   3.517528   4.828338   5.008448
    28  O    3.945427   2.653375   2.971709   3.251802   3.428043
    29  O    5.254483   2.900732   3.013130   3.592801   1.961746
    30  O    5.196335   3.017608   4.940664   2.086414   3.454165
    31  H    5.628935   3.015959   3.257334   3.812040   2.256792
    32  H    5.657617   3.611253   5.447829   2.667070   3.845289
    33  H    5.306193   3.600336   5.414784   2.663555   4.199673
    34  H    6.043110   3.627007   3.909587   4.166611   2.633384
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963580   0.000000
    28  O    2.210193   2.301180   0.000000
    29  O    5.446245   6.111257   4.677513   0.000000
    30  O    5.846692   6.415678   4.721322   5.186782   0.000000
    31  H    5.374053   5.913790   4.326969   0.964772   5.366373
    32  H    6.601556   7.233212   5.588467   5.418708   0.956375
    33  H    5.924282   6.428941   4.899251   6.025209   0.956488
    34  H    6.387080   7.059913   5.556888   0.954896   5.502276
                   31         32         33         34
    31  H    0.000000
    32  H    5.715090   0.000000
    33  H    6.176848   1.526338   0.000000
    34  H    1.540277   5.594625   6.401089   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.62D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.701684   -0.326512   -0.981452
      2          6           0        2.880789    0.251702    0.410220
      3          6           0        3.915065    1.367723    0.496885
      4          1           0        3.942823    1.739231    1.515288
      5          1           0        3.668348    2.190188   -0.167421
      6          1           0        4.915544    1.015608    0.264047
      7          7           0        1.554470    0.658222    0.892151
      8          1           0        3.209304   -0.589996    1.017075
      9          1           0        1.401523    1.655721    0.765611
     10          1           0        1.482026    0.478271    1.882640
     11          8           0        3.744134   -0.556573   -1.729176
     12          1           0        4.573511   -0.288256   -1.328272
     13          8           0        1.600101   -0.625056   -1.410081
     14         29           0        0.066213   -0.285848   -0.120992
     15         17           0        0.061803   -2.432042    1.085575
     16          6           0       -2.415539   -0.274084   -1.316193
     17          6           0       -2.747001    0.491901   -0.059302
     18          6           0       -3.573823    1.741743   -0.333464
     19          1           0       -3.025964    2.441907   -0.957613
     20          1           0       -3.808778    2.224489    0.608871
     21          1           0       -4.501554    1.485288   -0.830865
     22          7           0       -1.492236    0.765202    0.652679
     23          1           0       -3.334791   -0.197716    0.543453
     24          1           0       -1.239503    1.746399    0.596147
     25          1           0       -1.600221    0.523289    1.634274
     26          8           0       -3.421094   -0.489927   -2.111653
     27          1           0       -3.150626   -1.015307   -2.872778
     28          8           0       -1.291008   -0.689930   -1.556958
     29          8           0       -1.828485   -0.773097    3.088828
     30          8           0        0.179544    3.274978    0.542533
     31          1           0       -1.232792   -1.428440    2.706124
     32          1           0        0.163055    3.918747    1.249599
     33          1           0        0.250377    3.778261   -0.267750
     34          1           0       -1.551351   -0.645334    3.993648
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4821457      0.2607397      0.2523570
 Leave Link  202 at Mon May 17 10:30:32 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1940.9761942768 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2683
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.59D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.37%
 GePol: Cavity surface area                          =    349.283 Ang**2
 GePol: Cavity volume                                =    361.154 Ang**3
 Leave Link  301 at Mon May 17 10:30:32 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.32D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.96D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon May 17 10:30:32 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon May 17 10:30:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7125.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999776   -0.020734   -0.002923   -0.003177 Ang=  -2.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97993373496    
 Leave Link  401 at Mon May 17 10:30:36 2021, MaxMem=  4294967296 cpu:        52.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21595467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2674.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   1539    716.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2661.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-10 for   2681   2267.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for    687.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.71D-15 for   2663    704.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2485.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.56D-16 for   2681    686.
 E= -2900.40690611615    
 DIIS: error= 1.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40690611615     IErMin= 1 ErrMin= 1.08D-03
 ErrMax= 1.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-03 BMatP= 6.14D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.26D-03 MaxDP=2.23D-01              OVMax= 5.45D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.92D-04    CP:  1.01D+00
 E= -2900.40838440377     Delta-E=       -0.001478287619 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40838440377     IErMin= 2 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 6.14D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com: -0.789D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.788D-01 0.108D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=3.08D-02 DE=-1.48D-03 OVMax= 1.44D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.01D+00  1.11D+00
 E= -2900.40843690212     Delta-E=       -0.000052498347 Rises=F Damp=F
 DIIS: error= 5.88D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40843690212     IErMin= 3 ErrMin= 5.88D-05
 ErrMax= 5.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-01 0.257D+00 0.772D+00
 Coeff:     -0.287D-01 0.257D+00 0.772D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.86D-05 MaxDP=7.29D-03 DE=-5.25D-05 OVMax= 5.33D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.60D-05    CP:  1.01D+00  1.11D+00  8.97D-01
 E= -2900.40844071168     Delta-E=       -0.000003809559 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40844071168     IErMin= 4 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 1.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-02-0.836D-01 0.353D+00 0.730D+00
 Coeff:      0.144D-02-0.836D-01 0.353D+00 0.730D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=2.33D-03 DE=-3.81D-06 OVMax= 2.26D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.01D-06    CP:  1.01D+00  1.11D+00  1.03D+00  7.87D-01
 E= -2900.40844226341     Delta-E=       -0.000001551735 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40844226341     IErMin= 5 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 6.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02-0.315D-01 0.726D-01 0.197D+00 0.761D+00
 Coeff:      0.123D-02-0.315D-01 0.726D-01 0.197D+00 0.761D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.47D-06 MaxDP=6.40D-04 DE=-1.55D-06 OVMax= 1.55D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.23D-06    CP:  1.01D+00  1.11D+00  1.04D+00  8.36D-01  8.64D-01
 E= -2900.40844242319     Delta-E=       -0.000000159779 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40844242319     IErMin= 6 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-03 0.372D-02-0.452D-01-0.725D-01 0.348D+00 0.765D+00
 Coeff:      0.278D-03 0.372D-02-0.452D-01-0.725D-01 0.348D+00 0.765D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=5.05D-04 DE=-1.60D-07 OVMax= 1.74D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.48D-06    CP:  1.01D+00  1.11D+00  1.04D+00  8.36D-01  1.07D+00
                    CP:  1.20D+00
 E= -2900.40844256615     Delta-E=       -0.000000142959 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40844256615     IErMin= 7 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-03 0.121D-01-0.326D-01-0.826D-01-0.203D+00 0.128D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.389D-03 0.121D-01-0.326D-01-0.826D-01-0.203D+00 0.128D+00
 Coeff:      0.118D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.63D-06 MaxDP=5.03D-04 DE=-1.43D-07 OVMax= 2.59D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.01D+00  1.11D+00  1.04D+00  8.33D-01  1.27D+00
                    CP:  1.69D+00  1.95D+00
 E= -2900.40844273965     Delta-E=       -0.000000173502 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40844273965     IErMin= 8 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 7.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-03-0.754D-03 0.294D-01 0.405D-01-0.294D+00-0.571D+00
 Coeff-Com:  0.219D+00 0.158D+01
 Coeff:     -0.275D-03-0.754D-03 0.294D-01 0.405D-01-0.294D+00-0.571D+00
 Coeff:      0.219D+00 0.158D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.48D-06 MaxDP=1.12D-03 DE=-1.74D-07 OVMax= 4.27D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.10D-06    CP:  1.01D+00  1.11D+00  1.03D+00  8.44D-01  1.51D+00
                    CP:  2.32D+00  3.00D+00  2.12D+00
 E= -2900.40844296983     Delta-E=       -0.000000230181 Rises=F Damp=F
 DIIS: error= 7.93D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40844296983     IErMin= 9 ErrMin= 7.93D-06
 ErrMax= 7.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 5.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-03-0.173D-01 0.663D-01 0.141D+00 0.542D-01-0.648D+00
 Coeff-Com: -0.151D+01 0.124D+01 0.167D+01
 Coeff:      0.314D-03-0.173D-01 0.663D-01 0.141D+00 0.542D-01-0.648D+00
 Coeff:     -0.151D+01 0.124D+01 0.167D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=1.46D-03 DE=-2.30D-07 OVMax= 8.29D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.29D-06    CP:  1.01D+00  1.11D+00  1.00D+00  8.49D-01  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40844322917     Delta-E=       -0.000000259334 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40844322917     IErMin=10 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 3.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-03-0.102D-01 0.287D-01 0.691D-01 0.146D+00-0.178D+00
 Coeff-Com: -0.960D+00 0.117D+00 0.103D+01 0.760D+00
 Coeff:      0.296D-03-0.102D-01 0.287D-01 0.691D-01 0.146D+00-0.178D+00
 Coeff:     -0.960D+00 0.117D+00 0.103D+01 0.760D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.21D-06 MaxDP=9.62D-04 DE=-2.59D-07 OVMax= 3.27D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  1.01D+00  1.10D+00  9.99D-01  8.42D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
 E= -2900.40844326653     Delta-E=       -0.000000037367 Rises=F Damp=F
 DIIS: error= 9.52D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40844326653     IErMin=11 ErrMin= 9.52D-07
 ErrMax= 9.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-04 0.538D-03-0.631D-02-0.107D-01 0.454D-01 0.101D+00
 Coeff-Com:  0.286D-01-0.309D+00-0.196D-01 0.288D+00 0.882D+00
 Coeff:      0.361D-04 0.538D-03-0.631D-02-0.107D-01 0.454D-01 0.101D+00
 Coeff:      0.286D-01-0.309D+00-0.196D-01 0.288D+00 0.882D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=1.79D-04 DE=-3.74D-08 OVMax= 1.09D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.45D-07    CP:  1.01D+00  1.10D+00  9.97D-01  8.43D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.20D+00
 E= -2900.40844327107     Delta-E=       -0.000000004537 Rises=F Damp=F
 DIIS: error= 7.21D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40844327107     IErMin=12 ErrMin= 7.21D-07
 ErrMax= 7.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-10 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-04 0.183D-02-0.676D-02-0.148D-01-0.711D-02 0.646D-01
 Coeff-Com:  0.167D+00-0.134D+00-0.171D+00-0.210D-01 0.329D+00 0.792D+00
 Coeff:     -0.342D-04 0.183D-02-0.676D-02-0.148D-01-0.711D-02 0.646D-01
 Coeff:      0.167D+00-0.134D+00-0.171D+00-0.210D-01 0.329D+00 0.792D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.15D-07 MaxDP=5.48D-05 DE=-4.54D-09 OVMax= 2.55D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.01D+00  1.10D+00  9.97D-01  8.43D-01  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.29D+00  1.17D+00
 E= -2900.40844327202     Delta-E=       -0.000000000943 Rises=F Damp=F
 DIIS: error= 6.73D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40844327202     IErMin=13 ErrMin= 6.73D-07
 ErrMax= 6.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 6.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-05-0.746D-03 0.440D-02 0.838D-02-0.149D-01-0.584D-01
 Coeff-Com: -0.562D-01 0.150D+00 0.613D-01-0.106D+00-0.400D+00-0.253D+00
 Coeff-Com:  0.167D+01
 Coeff:     -0.296D-05-0.746D-03 0.440D-02 0.838D-02-0.149D-01-0.584D-01
 Coeff:     -0.562D-01 0.150D+00 0.613D-01-0.106D+00-0.400D+00-0.253D+00
 Coeff:      0.167D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.41D-07 MaxDP=5.02D-05 DE=-9.43D-10 OVMax= 2.89D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.01D+00  1.10D+00  9.98D-01  8.42D-01  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.36D+00  1.59D+00  2.37D+00
 E= -2900.40844327322     Delta-E=       -0.000000001204 Rises=F Damp=F
 DIIS: error= 5.37D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40844327322     IErMin=14 ErrMin= 5.37D-07
 ErrMax= 5.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04-0.138D-02 0.480D-02 0.107D-01 0.735D-02-0.439D-01
 Coeff-Com: -0.128D+00 0.918D-01 0.125D+00 0.353D-01-0.216D+00-0.613D+00
 Coeff-Com: -0.234D+00 0.196D+01
 Coeff:      0.278D-04-0.138D-02 0.480D-02 0.107D-01 0.735D-02-0.439D-01
 Coeff:     -0.128D+00 0.918D-01 0.125D+00 0.353D-01-0.216D+00-0.613D+00
 Coeff:     -0.234D+00 0.196D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.85D-07 MaxDP=8.40D-05 DE=-1.20D-09 OVMax= 4.30D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.49D-07    CP:  1.01D+00  1.10D+00  1.00D+00  8.39D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.44D+00  2.18D+00  3.00D+00  2.96D+00
 E= -2900.40844327461     Delta-E=       -0.000000001390 Rises=F Damp=F
 DIIS: error= 3.23D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40844327461     IErMin=15 ErrMin= 3.23D-07
 ErrMax= 3.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-05 0.531D-03-0.324D-02-0.603D-02 0.126D-01 0.458D-01
 Coeff-Com:  0.322D-01-0.105D+00-0.520D-01 0.968D-01 0.289D+00 0.171D+00
 Coeff-Com: -0.132D+01 0.983D-01 0.174D+01
 Coeff:      0.317D-05 0.531D-03-0.324D-02-0.603D-02 0.126D-01 0.458D-01
 Coeff:      0.322D-01-0.105D+00-0.520D-01 0.968D-01 0.289D+00 0.171D+00
 Coeff:     -0.132D+01 0.983D-01 0.174D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.06D-07 MaxDP=7.50D-05 DE=-1.39D-09 OVMax= 4.45D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  1.01D+00  1.10D+00  1.00D+00  8.38D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.52D+00  2.76D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2900.40844327527     Delta-E=       -0.000000000664 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40844327527     IErMin=16 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.785D-05 0.671D-03-0.289D-02-0.590D-02 0.250D-02 0.330D-01
 Coeff-Com:  0.544D-01-0.697D-01-0.664D-01 0.331D-01 0.185D+00 0.269D+00
 Coeff-Com: -0.450D+00-0.616D+00 0.704D+00 0.928D+00
 Coeff:     -0.785D-05 0.671D-03-0.289D-02-0.590D-02 0.250D-02 0.330D-01
 Coeff:      0.544D-01-0.697D-01-0.664D-01 0.331D-01 0.185D+00 0.269D+00
 Coeff:     -0.450D+00-0.616D+00 0.704D+00 0.928D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.11D-07 MaxDP=2.81D-05 DE=-6.64D-10 OVMax= 1.68D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.72D-08    CP:  1.01D+00  1.10D+00  1.00D+00  8.37D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.43D+00
 E= -2900.40844327521     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 3.46D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2900.40844327527     IErMin=17 ErrMin= 3.46D-08
 ErrMax= 3.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 2.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-05 0.164D-04 0.140D-03 0.190D-03-0.261D-02-0.390D-02
 Coeff-Com:  0.370D-02 0.122D-01-0.460D-02-0.134D-01-0.317D-01 0.173D-01
 Coeff-Com:  0.217D+00-0.155D+00-0.260D+00 0.194D+00 0.103D+01
 Coeff:     -0.243D-05 0.164D-04 0.140D-03 0.190D-03-0.261D-02-0.390D-02
 Coeff:      0.370D-02 0.122D-01-0.460D-02-0.134D-01-0.317D-01 0.173D-01
 Coeff:      0.217D+00-0.155D+00-0.260D+00 0.194D+00 0.103D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.11D-05 DE= 6.46D-11 OVMax= 4.63D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.46D-08    CP:  1.01D+00  1.10D+00  1.00D+00  8.37D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.55D+00  1.40D+00
 E= -2900.40844327531     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40844327531     IErMin=18 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 5.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.170D-03 0.812D-03 0.163D-02-0.174D-02-0.100D-01
 Coeff-Com: -0.128D-01 0.235D-01 0.146D-01-0.132D-01-0.619D-01-0.623D-01
 Coeff-Com:  0.205D+00 0.944D-01-0.284D+00-0.158D+00 0.408D+00 0.856D+00
 Coeff:      0.111D-05-0.170D-03 0.812D-03 0.163D-02-0.174D-02-0.100D-01
 Coeff:     -0.128D-01 0.235D-01 0.146D-01-0.132D-01-0.619D-01-0.623D-01
 Coeff:      0.205D+00 0.944D-01-0.284D+00-0.158D+00 0.408D+00 0.856D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.22D-08 MaxDP=3.81D-06 DE=-9.73D-11 OVMax= 1.35D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.24D-09    CP:  1.01D+00  1.10D+00  1.00D+00  8.37D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.58D+00  1.64D+00  1.32D+00
 E= -2900.40844327535     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40844327535     IErMin=19 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-06-0.389D-04 0.142D-03 0.298D-03 0.204D-03-0.127D-02
 Coeff-Com: -0.352D-02 0.228D-02 0.417D-02-0.252D-04-0.626D-02-0.160D-01
 Coeff-Com: -0.267D-02 0.509D-01-0.474D-02-0.727D-01-0.130D+00 0.175D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.734D-06-0.389D-04 0.142D-03 0.298D-03 0.204D-03-0.127D-02
 Coeff:     -0.352D-02 0.228D-02 0.417D-02-0.252D-04-0.626D-02-0.160D-01
 Coeff:     -0.267D-02 0.509D-01-0.474D-02-0.727D-01-0.130D+00 0.175D+00
 Coeff:      0.100D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.51D-06 DE=-4.64D-11 OVMax= 5.02D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.95D-09    CP:  1.01D+00  1.10D+00  1.00D+00  8.37D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.59D+00  1.70D+00  1.30D+00  1.52D+00
 E= -2900.40844327561     Delta-E=       -0.000000000262 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40844327561     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 3.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-07 0.320D-04-0.172D-03-0.340D-03 0.609D-03 0.234D-02
 Coeff-Com:  0.220D-02-0.601D-02-0.216D-02 0.358D-02 0.156D-01 0.110D-01
 Coeff-Com: -0.608D-01-0.521D-02 0.812D-01 0.136D-01-0.178D+00-0.177D+00
 Coeff-Com:  0.455D+00 0.845D+00
 Coeff:      0.168D-07 0.320D-04-0.172D-03-0.340D-03 0.609D-03 0.234D-02
 Coeff:      0.220D-02-0.601D-02-0.216D-02 0.358D-02 0.156D-01 0.110D-01
 Coeff:     -0.608D-01-0.521D-02 0.812D-01 0.136D-01-0.178D+00-0.177D+00
 Coeff:      0.455D+00 0.845D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.10D-09 MaxDP=6.80D-07 DE=-2.62D-10 OVMax= 3.38D-07

 Error on total polarization charges =  0.01485
 SCF Done:  E(UBHandHLYP) =  -2900.40844328     A.U. after   20 cycles
            NFock= 20  Conv=0.61D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890817206890D+03 PE=-1.074915072554D+04 EE= 3.016948881102D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon May 17 10:35:15 2021, MaxMem=  4294967296 cpu:      4406.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.17470187D+03


 **** Warning!!: The largest beta MO coefficient is  0.17399920D+03

 Leave Link  801 at Mon May 17 10:35:15 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon May 17 10:35:21 2021, MaxMem=  4294967296 cpu:        94.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon May 17 10:35:21 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     277
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon May 17 10:42:34 2021, MaxMem=  4294967296 cpu:      6891.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D+02 1.94D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.17D+01 7.08D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-01 6.23D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 4.43D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.27D-05 4.74D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.73D-07 3.07D-05.
     97 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 1.90D-09 2.49D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.55D-11 1.88D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.30D-13 2.29D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.24D-15 2.34D-09.
      3 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.16D-15 6.13D-09.
      1 vectors produced by pass 11 Test12= 5.87D-14 1.00D-09 XBig12= 7.23D-16 1.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   753 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon May 17 11:13:32 2021, MaxMem=  4294967296 cpu:     29692.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     277
 Leave Link  701 at Mon May 17 11:13:45 2021, MaxMem=  4294967296 cpu:       203.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 17 11:13:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon May 17 11:18:54 2021, MaxMem=  4294967296 cpu:      4952.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.77163502D+00 6.11691783D+00 3.98505916D-01
 Polarizability= 1.99365263D+02-2.24557452D+00 1.63122991D+02
                 2.54843940D+00 5.88973628D+00 1.65502620D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000019625    0.000107159    0.000059745
      2        6          -0.000161264   -0.000020096   -0.000038998
      3        6          -0.000020837   -0.000072646    0.000010588
      4        1          -0.000013421   -0.000018351    0.000041583
      5        1          -0.000025048   -0.000023673   -0.000043175
      6        1          -0.000053171    0.000156159   -0.000086180
      7        7          -0.000005218   -0.000054294   -0.000043864
      8        1           0.000045952   -0.000131398   -0.000001564
      9        1           0.000033769   -0.000098290    0.000008295
     10        1           0.000023044    0.000062319   -0.000001195
     11        8           0.000049753   -0.000046403    0.000075938
     12        1           0.000052985   -0.000054160   -0.000044705
     13        8           0.000042192    0.000119003   -0.000054001
     14       29          -0.000126959   -0.000039076    0.000069649
     15       17          -0.000016141    0.000008622   -0.000002008
     16        6           0.000076013    0.000008854    0.000064715
     17        6          -0.000037126    0.000103172    0.000039983
     18        6           0.000028660   -0.000008924    0.000003058
     19        1           0.000039185    0.000019568   -0.000005463
     20        1           0.000003136    0.000001930   -0.000028889
     21        1           0.000005436    0.000001450    0.000001101
     22        7           0.000069514   -0.000050292   -0.000116003
     23        1           0.000026378   -0.000110889   -0.000011910
     24        1          -0.000046652    0.000009236    0.000056083
     25        1           0.000042741   -0.000001735   -0.000048037
     26        8          -0.000035724    0.000005331    0.000030513
     27        1           0.000007018   -0.000007938   -0.000032624
     28        8          -0.000025017    0.000071458    0.000001159
     29        8          -0.000015883    0.000025375   -0.000025955
     30        8           0.000015023   -0.000027563    0.000132658
     31        1          -0.000018766    0.000008520   -0.000004349
     32        1           0.000006096    0.000058497    0.000014322
     33        1           0.000013471   -0.000000859   -0.000024122
     34        1           0.000001238   -0.000000068    0.000003651
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000161264 RMS     0.000053652
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon May 17 11:18:54 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000194996 RMS     0.000049635
 Search for a local minimum.
 Step number   2 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49635D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.94D-05 DEPred=-2.41D-05 R= 1.63D+00
 TightC=F SS=  1.41D+00  RLast= 2.23D-01 DXNew= 5.0454D-01 6.6990D-01
 Trust test= 1.63D+00 RLast= 2.23D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---    0.00017   0.00021   0.00049   0.00053   0.00099
     Eigenvalues ---    0.00186   0.00267   0.00280   0.00296   0.00321
     Eigenvalues ---    0.00349   0.00385   0.00424   0.00470   0.00504
     Eigenvalues ---    0.00683   0.00911   0.00978   0.01029   0.01196
     Eigenvalues ---    0.01350   0.01384   0.01563   0.01969   0.02003
     Eigenvalues ---    0.02346   0.02690   0.02835   0.02937   0.03051
     Eigenvalues ---    0.03401   0.03603   0.03920   0.04051   0.04110
     Eigenvalues ---    0.04258   0.04592   0.04728   0.04786   0.04824
     Eigenvalues ---    0.04857   0.04962   0.05025   0.05476   0.05643
     Eigenvalues ---    0.05967   0.06416   0.06976   0.07517   0.07962
     Eigenvalues ---    0.08491   0.10581   0.11985   0.12638   0.13031
     Eigenvalues ---    0.13351   0.13711   0.15846   0.16104   0.16227
     Eigenvalues ---    0.17058   0.17395   0.17693   0.20631   0.20809
     Eigenvalues ---    0.23113   0.23737   0.25026   0.29502   0.30062
     Eigenvalues ---    0.31241   0.31336   0.33644   0.33930   0.35941
     Eigenvalues ---    0.36053   0.36099   0.36132   0.36264   0.36582
     Eigenvalues ---    0.36948   0.37158   0.41663   0.45558   0.46578
     Eigenvalues ---    0.48040   0.50494   0.51044   0.52440   0.55215
     Eigenvalues ---    0.55949   0.57275   0.58002   0.58158   0.79434
     Eigenvalues ---    0.81858
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-2.47696287D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.94D-05 SmlDif=  1.00D-05
 RMS Error=  0.4168357560D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.64906    0.35094
 Iteration  1 RMS(Cart)=  0.01347978 RMS(Int)=  0.00016126
 Iteration  2 RMS(Cart)=  0.00023969 RMS(Int)=  0.00001530
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00001530
 ITry= 1 IFail=0 DXMaxC= 7.58D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86788  -0.00014  -0.00025  -0.00011  -0.00038   2.86750
    R2        2.46297   0.00008   0.00002   0.00008   0.00010   2.46308
    R3        2.30387   0.00000  -0.00003  -0.00003  -0.00007   2.30379
    R4        2.88004  -0.00004   0.00004  -0.00001   0.00004   2.88008
    R5        2.77516  -0.00011   0.00006  -0.00012  -0.00006   2.77509
    R6        2.05681   0.00011   0.00006   0.00012   0.00018   2.05699
    R7        2.04923   0.00003   0.00003  -0.00003   0.00000   2.04923
    R8        2.05157   0.00002   0.00002   0.00002   0.00004   2.05160
    R9        2.05204  -0.00009   0.00004  -0.00018  -0.00014   2.05190
   R10        1.92196  -0.00010  -0.00010  -0.00005  -0.00016   1.92180
   R11        1.90731  -0.00001   0.00000  -0.00001  -0.00001   1.90730
   R12        3.84160  -0.00009   0.00026  -0.00120  -0.00090   3.84070
   R13        3.85661  -0.00001  -0.00215  -0.00063  -0.00281   3.85381
   R14        1.81314   0.00001  -0.00006   0.00003  -0.00003   1.81311
   R15        3.84020   0.00007  -0.00045   0.00119   0.00074   3.84094
   R16        4.65271  -0.00001   0.00052   0.00016   0.00068   4.65339
   R17        3.84132  -0.00003   0.00080  -0.00067   0.00014   3.84146
   R18        3.81113  -0.00005  -0.00094  -0.00084  -0.00178   3.80935
   R19        2.85115  -0.00009  -0.00010   0.00013   0.00002   2.85117
   R20        2.45700   0.00002   0.00005  -0.00006  -0.00001   2.45699
   R21        2.31093  -0.00010  -0.00005   0.00000  -0.00005   2.31088
   R22        2.87891  -0.00004   0.00007  -0.00018  -0.00011   2.87879
   R23        2.77478  -0.00005   0.00003  -0.00015  -0.00011   2.77466
   R24        2.05658   0.00005   0.00000   0.00013   0.00012   2.05670
   R25        2.05272   0.00003   0.00001   0.00006   0.00007   2.05279
   R26        2.04950  -0.00003  -0.00002  -0.00005  -0.00006   2.04944
   R27        2.04742   0.00000   0.00001  -0.00001   0.00000   2.04742
   R28        1.91769   0.00001  -0.00007  -0.00003  -0.00009   1.91760
   R29        1.92131  -0.00007  -0.00001   0.00024   0.00023   1.92155
   R30        3.94275   0.00002   0.00094   0.00660   0.00753   3.95028
   R31        3.70716  -0.00004  -0.00330  -0.00581  -0.00911   3.69805
   R32        1.82090   0.00004   0.00001   0.00004   0.00006   1.82096
   R33        1.82316  -0.00002  -0.00007  -0.00003  -0.00010   1.82306
   R34        1.80449   0.00001   0.00001   0.00006   0.00007   1.80456
   R35        1.80729   0.00005   0.00004   0.00000   0.00004   1.80732
   R36        1.80750   0.00003   0.00004   0.00003   0.00006   1.80757
    A1        2.09318   0.00004  -0.00017   0.00003  -0.00014   2.09303
    A2        2.12038  -0.00007   0.00029  -0.00006   0.00024   2.12062
    A3        2.06891   0.00003  -0.00012   0.00003  -0.00009   2.06881
    A4        1.99460  -0.00003  -0.00083  -0.00007  -0.00090   1.99370
    A5        1.87529   0.00012   0.00038   0.00025   0.00065   1.87594
    A6        1.82582  -0.00006   0.00004   0.00013   0.00016   1.82598
    A7        1.97310  -0.00019  -0.00026  -0.00105  -0.00133   1.97177
    A8        1.90683   0.00013  -0.00009   0.00068   0.00060   1.90743
    A9        1.87936   0.00004   0.00089   0.00015   0.00105   1.88041
   A10        1.89826  -0.00004   0.00018  -0.00024  -0.00006   1.89820
   A11        1.94522  -0.00011  -0.00028  -0.00063  -0.00091   1.94431
   A12        1.95586   0.00019   0.00018   0.00075   0.00094   1.95679
   A13        1.89751   0.00005   0.00014   0.00012   0.00026   1.89777
   A14        1.86385  -0.00002   0.00011   0.00048   0.00059   1.86443
   A15        1.90057  -0.00008  -0.00030  -0.00045  -0.00075   1.89982
   A16        1.94602  -0.00004  -0.00031  -0.00029  -0.00062   1.94540
   A17        1.91508   0.00004   0.00029  -0.00010   0.00019   1.91527
   A18        1.94882  -0.00004   0.00109   0.00003   0.00114   1.94996
   A19        1.86102  -0.00004  -0.00038  -0.00024  -0.00063   1.86039
   A20        1.85810   0.00004   0.00046  -0.00032   0.00018   1.85828
   A21        1.93236   0.00004  -0.00125   0.00090  -0.00035   1.93201
   A22        2.65049   0.00003   0.00569  -0.00078   0.00496   2.65545
   A23        1.98483   0.00014   0.00015   0.00038   0.00053   1.98535
   A24        2.00217  -0.00002   0.00058  -0.00050   0.00011   2.00228
   A25        1.41119   0.00000   0.00030  -0.00020   0.00010   1.41129
   A26        1.73340   0.00001  -0.00112  -0.00155  -0.00270   1.73070
   A27        1.70265  -0.00001   0.00072   0.00025   0.00097   1.70362
   A28        2.79511  -0.00001   0.00227   0.00150   0.00380   2.79891
   A29        1.73829   0.00004   0.00439   0.00073   0.00512   1.74341
   A30        2.70557  -0.00006  -0.00273   0.00040  -0.00234   2.70323
   A31        1.59365  -0.00001  -0.00103   0.00057  -0.00047   1.59318
   A32        1.83675   0.00002  -0.00173  -0.00105  -0.00277   1.83398
   A33        1.74474   0.00000  -0.00115   0.00010  -0.00105   1.74369
   A34        1.42897   0.00000   0.00022   0.00016   0.00038   1.42935
   A35        2.00870  -0.00001  -0.00012   0.00005  -0.00007   2.00863
   A36        2.13966   0.00001   0.00018  -0.00006   0.00013   2.13979
   A37        2.13445   0.00000  -0.00006   0.00000  -0.00007   2.13439
   A38        1.96690  -0.00005  -0.00045   0.00007  -0.00038   1.96651
   A39        1.88672   0.00003   0.00030  -0.00026   0.00005   1.88677
   A40        1.83210  -0.00003   0.00000  -0.00073  -0.00073   1.83137
   A41        1.98051   0.00000  -0.00021   0.00003  -0.00018   1.98033
   A42        1.90329   0.00007   0.00013   0.00050   0.00063   1.90393
   A43        1.88697  -0.00002   0.00027   0.00035   0.00061   1.88758
   A44        1.93744  -0.00003  -0.00020  -0.00027  -0.00047   1.93697
   A45        1.90327   0.00003   0.00013   0.00013   0.00026   1.90353
   A46        1.93174  -0.00001   0.00005   0.00007   0.00013   1.93186
   A47        1.89822   0.00000  -0.00001  -0.00007  -0.00009   1.89813
   A48        1.89721   0.00002   0.00003   0.00007   0.00010   1.89731
   A49        1.89520   0.00000   0.00000   0.00007   0.00007   1.89528
   A50        1.95451  -0.00004   0.00000  -0.00045  -0.00044   1.95407
   A51        1.86272   0.00003   0.00151   0.00074   0.00228   1.86500
   A52        1.90272   0.00006  -0.00048  -0.00118  -0.00166   1.90105
   A53        1.94526   0.00003   0.00025   0.00013   0.00034   1.94560
   A54        1.91037  -0.00001  -0.00046   0.00159   0.00113   1.91151
   A55        1.88630  -0.00007  -0.00085  -0.00092  -0.00175   1.88454
   A56        2.64496  -0.00002  -0.00017  -0.00503  -0.00508   2.63988
   A57        2.65824   0.00016   0.00220   0.01442   0.01661   2.67485
   A58        1.93552   0.00000   0.00002   0.00000   0.00002   1.93554
   A59        1.99383   0.00000   0.00028  -0.00031  -0.00002   1.99380
   A60        1.65381   0.00000   0.00037  -0.00088  -0.00051   1.65330
   A61        2.19000  -0.00001   0.00265  -0.00979  -0.00714   2.18286
   A62        1.86248   0.00001  -0.00011   0.00021   0.00009   1.86257
   A63        1.39300  -0.00003  -0.00152   0.00130  -0.00019   1.39281
   A64        2.05285   0.00005   0.00382   0.00170   0.00551   2.05836
   A65        2.05527  -0.00004  -0.00394  -0.00211  -0.00605   2.04922
   A66        2.05154   0.00005   0.00322   0.00195   0.00516   2.05670
   A67        2.04613  -0.00002  -0.00180  -0.00250  -0.00430   2.04183
   A68        1.84772  -0.00001  -0.00001  -0.00013  -0.00014   1.84758
    D1        0.73487   0.00018   0.00298   0.00497   0.00794   0.74281
    D2        2.93925   0.00001   0.00233   0.00374   0.00606   2.94531
    D3       -1.34969   0.00008   0.00352   0.00408   0.00760  -1.34209
    D4       -2.44798   0.00017   0.00296   0.00490   0.00785  -2.44013
    D5       -0.24360  -0.00001   0.00232   0.00367   0.00597  -0.23763
    D6        1.75065   0.00007   0.00351   0.00401   0.00751   1.75815
    D7       -0.04916   0.00002  -0.00162   0.00122  -0.00041  -0.04956
    D8        3.13248   0.00004  -0.00161   0.00129  -0.00032   3.13216
    D9       -0.00036   0.00000   0.00336  -0.00575  -0.00238  -0.00274
   D10        3.10054  -0.00001   0.00335  -0.00582  -0.00247   3.09806
   D11        3.10381  -0.00002  -0.00045   0.00545   0.00501   3.10882
   D12        1.01211   0.00001  -0.00056   0.00584   0.00529   1.01740
   D13       -1.12283   0.00006  -0.00009   0.00634   0.00626  -1.11658
   D14        0.95134   0.00000  -0.00008   0.00603   0.00594   0.95728
   D15       -1.14036   0.00002  -0.00019   0.00642   0.00622  -1.13414
   D16        3.00789   0.00007   0.00027   0.00692   0.00719   3.01507
   D17       -1.14100  -0.00002  -0.00098   0.00604   0.00506  -1.13594
   D18        3.05048   0.00001  -0.00109   0.00643   0.00534   3.05582
   D19        0.91554   0.00005  -0.00062   0.00693   0.00631   0.92185
   D20       -1.72001   0.00001  -0.00774   0.00102  -0.00676  -1.72677
   D21        2.50538   0.00005  -0.00727   0.00155  -0.00572   2.49966
   D22        0.35613   0.00001  -0.00664   0.00045  -0.00619   0.34994
   D23        0.49703  -0.00007  -0.00872   0.00037  -0.00838   0.48864
   D24       -1.56076  -0.00003  -0.00825   0.00091  -0.00734  -1.56810
   D25        2.57317  -0.00007  -0.00762  -0.00020  -0.00781   2.56536
   D26        2.60505   0.00000  -0.00839   0.00067  -0.00774   2.59730
   D27        0.54726   0.00004  -0.00792   0.00121  -0.00670   0.54055
   D28       -1.60199   0.00000  -0.00728   0.00010  -0.00717  -1.60917
   D29        2.72563  -0.00002   0.00431   0.00180   0.00615   2.73179
   D30       -1.46751  -0.00002   0.00426   0.00137   0.00564  -1.46187
   D31        0.59621   0.00002   0.00286   0.00213   0.00501   0.60122
   D32       -0.29694   0.00002   0.00669  -0.00230   0.00439  -0.29254
   D33        1.41908   0.00006   0.01137  -0.00136   0.01001   1.42909
   D34       -2.99864   0.00008   0.00953  -0.00268   0.00686  -2.99178
   D35       -1.48044   0.00005   0.01218  -0.00153   0.01065  -1.46978
   D36        1.83071  -0.00003   0.00726  -0.00283   0.00442   1.83513
   D37       -2.73646   0.00001   0.01194  -0.00190   0.01004  -2.72642
   D38       -0.87099   0.00003   0.01009  -0.00322   0.00689  -0.86410
   D39        0.64721   0.00000   0.01275  -0.00207   0.01068   0.65790
   D40       -2.43633  -0.00003   0.00644  -0.00284   0.00360  -2.43273
   D41       -0.72031   0.00001   0.01112  -0.00191   0.00922  -0.71110
   D42        1.14516   0.00003   0.00927  -0.00322   0.00606   1.15122
   D43        2.66336   0.00000   0.01193  -0.00208   0.00986   2.67321
   D44       -0.05332  -0.00004  -0.01216  -0.00145  -0.01362  -0.06694
   D45        1.96890   0.00000  -0.00906   0.00149  -0.00756   1.96134
   D46       -2.06956   0.00000  -0.00922   0.00084  -0.00837  -2.07793
   D47        0.16960  -0.00001  -0.00567   0.00444  -0.00124   0.16836
   D48       -1.54073  -0.00001  -0.00396   0.00616   0.00222  -1.53851
   D49        1.71020  -0.00002  -0.00275   0.00451   0.00179   1.71199
   D50        2.99124  -0.00001  -0.00284   0.00592   0.00310   2.99434
   D51        2.96218   0.00000  -0.00171   0.00551   0.00383   2.96601
   D52        0.82899  -0.00004  -0.00303   0.00513   0.00215   0.83115
   D53       -1.20441   0.00000  -0.00260   0.00641   0.00384  -1.20057
   D54        1.48649   0.00002  -0.00410   0.00548   0.00137   1.48786
   D55       -0.64669  -0.00001  -0.00543   0.00510  -0.00031  -0.64700
   D56       -2.68010   0.00003  -0.00499   0.00638   0.00137  -2.67872
   D57       -1.54335   0.00001  -0.00300   0.00374   0.00075  -1.54261
   D58        2.60664  -0.00003  -0.00433   0.00336  -0.00093   2.60572
   D59        0.57324   0.00001  -0.00390   0.00464   0.00076   0.57400
   D60        0.17022   0.00001  -0.00397   0.00400   0.00004   0.17027
   D61       -1.96296  -0.00003  -0.00529   0.00362  -0.00164  -1.96460
   D62        2.28682   0.00001  -0.00486   0.00490   0.00005   2.28687
   D63       -1.67119   0.00001  -0.00047  -0.00428  -0.00475  -1.67594
   D64       -2.82523   0.00004   0.00455  -0.00353   0.00101  -2.82421
   D65        1.71295   0.00000   0.00034  -0.00439  -0.00405   1.70891
   D66       -0.10481  -0.00002   0.00195  -0.00333  -0.00138  -0.10620
   D67       -0.84068  -0.00003  -0.00403   0.00094  -0.00309  -0.84377
   D68       -3.04373  -0.00002  -0.00367   0.00104  -0.00262  -3.04634
   D69        1.22857   0.00001  -0.00410   0.00112  -0.00298   1.22559
   D70        2.32956  -0.00003  -0.00413   0.00130  -0.00283   2.32673
   D71        0.12652  -0.00002  -0.00377   0.00140  -0.00236   0.12416
   D72       -1.88437   0.00001  -0.00421   0.00148  -0.00273  -1.88710
   D73       -3.09755   0.00000  -0.00029   0.00082   0.00053  -3.09702
   D74        0.01549   0.00000  -0.00018   0.00046   0.00028   0.01576
   D75        0.01435   0.00003   0.00057   0.00195   0.00253   0.01687
   D76       -3.09655   0.00003   0.00046   0.00234   0.00280  -3.09375
   D77       -1.08709  -0.00001  -0.00193  -0.00073  -0.00267  -1.08975
   D78        3.10510   0.00000  -0.00188  -0.00055  -0.00244   3.10266
   D79        1.02132  -0.00001  -0.00200  -0.00076  -0.00277   1.01855
   D80        1.06462  -0.00001  -0.00205  -0.00100  -0.00305   1.06157
   D81       -1.02638   0.00000  -0.00200  -0.00083  -0.00282  -1.02920
   D82       -3.11016  -0.00001  -0.00211  -0.00104  -0.00315  -3.11331
   D83       -3.11422   0.00001  -0.00176  -0.00019  -0.00194  -3.11616
   D84        1.07797   0.00002  -0.00170  -0.00001  -0.00171   1.07626
   D85       -1.00581   0.00001  -0.00182  -0.00022  -0.00204  -1.00785
   D86       -0.19713   0.00000   0.00498  -0.00392   0.00105  -0.19608
   D87        1.88822   0.00003   0.00708  -0.00319   0.00389   1.89211
   D88       -2.30930  -0.00004   0.00588  -0.00322   0.00266  -2.30664
   D89       -2.39219   0.00004   0.00548  -0.00383   0.00164  -2.39055
   D90       -0.30684   0.00008   0.00758  -0.00310   0.00449  -0.30235
   D91        1.77882   0.00000   0.00639  -0.00313   0.00326   1.78208
   D92        1.77745  -0.00003   0.00526  -0.00472   0.00053   1.77798
   D93       -2.42038   0.00000   0.00736  -0.00400   0.00337  -2.41701
   D94       -0.33472  -0.00007   0.00617  -0.00403   0.00214  -0.33258
   D95       -0.47668  -0.00002  -0.01864  -0.00624  -0.02486  -0.50155
   D96       -2.61568  -0.00001  -0.01980  -0.00625  -0.02603  -2.64171
   D97        1.56762   0.00003  -0.01884  -0.00769  -0.02651   1.54111
   D98       -0.94095   0.00000  -0.00907   0.03487   0.02581  -0.91515
   D99        1.20233  -0.00002  -0.00966   0.03456   0.02492   1.22724
   D100      -2.95926  -0.00003  -0.01015   0.03511   0.02493  -2.93432
   D101      -0.03710   0.00005   0.02378   0.00457   0.02835  -0.00875
   D102      -2.06073   0.00000   0.02002   0.00190   0.02191  -2.03881
   D103       1.98898  -0.00001   0.01855   0.00269   0.02124   2.01022
   D104       0.67926   0.00000   0.01074  -0.04288  -0.03215   0.64711
   D105       2.67651   0.00000   0.01202  -0.04740  -0.03538   2.64113
   D106       2.25630  -0.00001   0.00306  -0.01112  -0.00807   2.24823
         Item               Value     Threshold  Converged?
 Maximum Force            0.000195     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.075805     0.001800     NO 
 RMS     Displacement     0.013557     0.001200     NO 
 Predicted change in Energy=-9.908788D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon May 17 11:18:55 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.704702   -0.376395   -0.960524
      2          6           0        2.878550    0.251802    0.409768
      3          6           0        3.913330    1.369674    0.458666
      4          1           0        3.941495    1.775077    1.464045
      5          1           0        3.665801    2.169148   -0.232875
      6          1           0        4.913706    1.010712    0.236407
      7          7           0        1.551319    0.678739    0.870984
      8          1           0        3.203886   -0.567480    1.048354
      9          1           0        1.404423    1.672582    0.713091
     10          1           0        1.472251    0.530232    1.866162
     11          8           0        3.750686   -0.641967   -1.691448
     12          1           0        4.579449   -0.364998   -1.295219
     13          8           0        1.604011   -0.682537   -1.385961
     14         29           0        0.063525   -0.288286   -0.119992
     15         17           0        0.030292   -2.384657    1.171470
     16          6           0       -2.409220   -0.309037   -1.331554
     17          6           0       -2.744562    0.508638   -0.108706
     18          6           0       -3.560197    1.752087   -0.439302
     19          1           0       -3.001088    2.423809   -1.084447
     20          1           0       -3.801169    2.272705    0.481059
     21          1           0       -4.484640    1.482588   -0.935925
     22          7           0       -1.493251    0.801926    0.601275
     23          1           0       -3.341712   -0.153008    0.515923
     24          1           0       -1.235066    1.779108    0.510841
     25          1           0       -1.608194    0.597983    1.590799
     26          8           0       -3.411082   -0.552393   -2.123717
     27          1           0       -3.138736   -1.109731   -2.861108
     28          8           0       -1.285366   -0.739531   -1.548419
     29          8           0       -1.829516   -0.614114    3.111125
     30          8           0        0.201303    3.296128    0.438261
     31          1           0       -1.242277   -1.293020    2.757682
     32          1           0        0.183105    3.961662    1.124864
     33          1           0        0.287278    3.773422   -0.386199
     34          1           0       -1.537432   -0.435199    4.002512
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517417   0.000000
     3  C    2.554142   1.524073   0.000000
     4  H    3.469442   2.135818   1.084404   0.000000
     5  H    2.816554   2.170016   1.085661   1.763757   0.000000
     6  H    2.869915   2.178958   1.085819   1.742567   1.766201
     7  N    2.407908   1.468516   2.495295   2.695668   2.812625
     8  H    2.078771   1.088512   2.145601   2.490871   3.056803
     9  H    2.947884   2.069703   2.539902   2.647862   2.501052
    10  H    3.214197   2.043596   2.940166   2.794370   3.450169
    11  O    1.303404   2.444290   2.948922   3.979403   3.168124
    12  H    1.904423   2.486057   2.555173   3.549710   2.895725
    13  O    1.219115   2.392087   3.598218   4.430151   3.703066
    14  Cu   2.773098   2.914911   4.231391   4.669614   4.362123
    15  Cl   3.966230   3.955209   5.448034   5.717210   5.993851
    16  C    5.127806   5.595289   6.782153   7.245032   6.652396
    17  C    5.585997   5.652802   6.737271   6.984324   6.623102
    18  C    6.637098   6.665526   7.536988   7.739422   7.240967
    19  H    6.357086   6.443635   7.162512   7.423957   6.725878
    20  H    7.170931   6.979096   7.767204   7.820661   7.501738
    21  H    7.425838   7.585664   8.513727   8.766138   8.209466
    22  N    4.631464   4.410437   5.438179   5.588189   5.401937
    23  H    6.228075   6.234325   7.413331   7.593521   7.420132
    24  H    4.725768   4.389159   5.164915   5.263593   4.972298
    25  H    5.104874   4.652478   5.688978   5.674564   5.797360
    26  O    6.227905   6.828231   8.000628   8.505853   7.814367
    27  H    6.188357   6.982845   8.179241   8.784005   7.997523
    28  O    4.049461   4.706956   5.958488   6.535922   5.891106
    29  O    6.098686   5.496638   6.629573   6.459542   7.009094
    30  O    4.659510   4.054181   4.182199   4.165918   3.704492
    31  H    5.499445   4.988025   6.241450   6.161023   6.709640
    32  H    5.433787   4.641104   4.590948   4.361387   4.145568
    33  H    4.836814   4.444103   4.431710   4.557421   3.743210
    34  H    6.529233   5.734168   6.747386   6.430224   7.196858
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437810   0.000000
     8  H    2.464433   2.077378   0.000000
     9  H    3.602827   1.016972   2.892809   0.000000
    10  H    3.838043   1.009299   2.207339   1.624542   0.000000
    11  O    2.792953   3.625953   2.794827   4.079693   4.384280
    12  H    2.085710   3.866703   2.724978   4.273854   4.522217
    13  O    4.056261   2.636218   2.915258   3.161081   3.473395
    14  Cu   5.033753   2.032412   3.362268   2.517347   2.568907
    15  Cl   6.020847   3.433396   3.659097   4.308077   3.325420
    16  C    7.604307   4.638183   6.102271   4.759334   5.098585
    17  C    7.682464   4.409458   6.154743   4.386821   4.656402
    18  C    8.533068   5.384841   7.303857   5.097233   5.668652
    19  H    8.147727   5.252940   7.210988   4.817054   5.683527
    20  H    8.809172   5.598383   7.580189   5.245205   5.723956
    21  H    9.482929   6.351684   8.200828   6.118531   6.651557
    22  N    6.420733   3.058974   4.913069   3.027715   3.235422
    23  H    8.341721   4.975904   6.580284   5.088954   5.046207
    24  H    6.202672   3.017359   5.049722   2.649369   3.275080
    25  H    6.673822   3.241478   4.980830   3.316775   3.093470
    26  O    8.792927   5.925313   7.336216   6.015569   6.398292
    27  H    8.884407   6.254897   7.470394   6.415329   6.804245
    28  O    6.684119   3.988957   5.189048   4.262356   4.569038
    29  O    7.508336   4.256730   5.439884   4.630109   3.709599
    30  O    5.241241   2.976662   4.931043   2.039346   3.362200
    31  H    7.039896   3.905335   4.818358   4.469918   3.389354
    32  H    5.645887   3.565677   5.444640   2.626988   3.739803
    33  H    5.424392   3.571466   5.422911   2.621064   4.122568
    34  H    7.608639   4.537368   5.587902   4.890557   3.815002
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959456   0.000000
    13  O    2.168683   2.993710   0.000000
    14  Cu   4.023645   4.666970   2.032537   0.000000
    15  Cl   5.007455   5.555034   3.451703   2.462468   0.000000
    16  C    6.179386   6.988987   4.030940   2.753685   4.065039
    17  C    6.783599   7.470756   4.686189   2.919002   4.208304
    18  C    7.794125   8.453903   5.787279   4.170905   5.709540
    19  H    7.440019   8.080001   5.563023   4.204461   6.115535
    20  H    8.381266   8.963671   6.437017   4.675019   6.070237
    21  H    8.538451   9.257450   6.477806   4.948490   6.307242
    22  N    5.902565   6.468081   3.968093   2.032816   3.577794
    23  H    7.444037   8.128344   5.325199   3.466747   4.096390
    24  H    5.964010   6.455047   4.209265   2.521589   4.401648
    25  H    6.405328   6.895169   4.562794   2.550868   3.428792
    26  O    7.175361   8.035553   5.070737   4.019647   5.104753
    27  H    7.003645   7.910563   4.985198   4.294527   5.284871
    28  O    5.039028   5.882214   2.894501   2.015821   3.440231
    29  O    7.362347   7.781565   5.658407   3.758974   3.218069
    30  O    5.713350   5.964642   4.596210   3.630241   5.730458
    31  H    6.719249   7.154000   5.063973   3.315964   2.308066
    32  H    6.469363   6.626057   5.467340   4.430127   6.348330
    33  H    5.761469   6.031216   4.752775   4.076567   6.357225
    34  H    7.773554   8.092411   6.242234   4.424894   3.777955
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508776   0.000000
    18  C    2.523707   1.523391   0.000000
    19  H    2.807102   2.164661   1.086290   0.000000
    20  H    3.447967   2.139199   1.084515   1.764587   0.000000
    21  H    2.770165   2.158875   1.083448   1.763203   1.760472
    22  N    2.410200   1.468288   2.501574   2.783116   2.739367
    23  H    2.075345   1.088359   2.142330   3.052408   2.469089
    24  H    3.022153   2.067973   2.511918   2.465647   2.613313
    25  H    3.162985   2.046370   3.043613   3.525725   2.974114
    26  O    1.300181   2.372826   2.858342   3.178986   3.862409
    27  H    1.874257   3.217174   3.772635   3.957446   4.801017
    28  O    1.222866   2.399990   3.551501   3.628456   4.418326
    29  O    4.490715   3.530608   4.604313   5.310780   4.374745
    30  O    4.790020   4.092358   4.159694   3.651696   4.131465
    31  H    4.364840   3.703918   4.986596   5.627628   4.944223
    32  H    5.567137   4.692154   4.619648   4.169548   4.375100
    33  H    4.983098   4.464065   4.346456   3.622479   4.440685
    34  H    5.406310   4.387494   5.348412   6.016092   4.985768
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.431427   0.000000
    23  H    2.467655   2.082305   0.000000
    24  H    3.569424   1.014753   2.858506   0.000000
    25  H    3.929478   1.016840   2.173576   1.643347   0.000000
    26  O    2.589309   3.596920   2.670584   4.136646   4.286187
    27  H    3.498272   4.283707   3.515801   4.831086   5.007826
    28  O    3.943135   2.653391   2.972217   3.253709   3.427513
    29  O    5.274889   2.901309   3.038820   3.583624   1.956924
    30  O    5.209163   3.019790   4.945253   2.090400   3.447116
    31  H    5.644435   3.016932   3.276086   3.806090   2.251978
    32  H    5.672787   3.615004   5.452125   2.674281   3.839296
    33  H    5.321778   3.602107   5.422200   2.664489   4.193417
    34  H    6.062351   3.619509   3.935907   4.145642   2.624658
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963610   0.000000
    28  O    2.210126   2.301126   0.000000
    29  O    5.468888   6.134106   4.692886   0.000000
    30  O    5.867211   6.438422   4.737470   5.153486   0.000000
    31  H    5.392615   5.933039   4.341740   0.964721   5.340779
    32  H    6.621794   7.255455   5.603933   5.378997   0.956395
    33  H    5.950589   6.458167   4.918405   5.996880   0.956522
    34  H    6.407416   7.080145   5.564979   0.954932   5.445171
                   31         32         33         34
    31  H    0.000000
    32  H    5.684145   0.000000
    33  H    6.155677   1.526302   0.000000
    34  H    1.540317   5.529330   6.348452   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.81D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.699439   -0.374290   -0.971249
      2          6           0        2.880545    0.267620    0.391728
      3          6           0        3.909273    1.391719    0.422003
      4          1           0        3.943085    1.806625    1.423323
      5          1           0        3.651706    2.183306   -0.274925
      6          1           0        4.909892    1.036353    0.195110
      7          7           0        1.554591    0.691340    0.859536
      8          1           0        3.215609   -0.543828    1.035268
      9          1           0        1.400770    1.682824    0.693611
     10          1           0        1.484260    0.551669    1.856648
     11          8           0        3.741100   -0.640754   -1.708000
     12          1           0        4.571379   -0.355434   -1.320978
     13          8           0        1.597179   -0.690588   -1.385037
     14         29           0        0.064544   -0.293256   -0.110531
     15         17           0        0.053529   -2.377656    1.200539
     16          6           0       -2.417564   -0.339248   -1.302087
     17          6           0       -2.747875    0.487881   -0.084238
     18          6           0       -3.573198    1.723574   -0.419834
     19          1           0       -3.023068    2.392400   -1.075619
     20          1           0       -3.809842    2.251378    0.497552
     21          1           0       -4.499992    1.444247   -0.906547
     22          7           0       -1.492675    0.794828    0.612989
     23          1           0       -3.336266   -0.171275    0.551243
     24          1           0       -1.240805    1.772566    0.511442
     25          1           0       -1.598607    0.599469    1.605248
     26          8           0       -3.424263   -0.595623   -2.083943
     27          1           0       -3.154587   -1.158262   -2.818283
     28          8           0       -1.293021   -0.765395   -1.523908
     29          8           0       -1.800943   -0.599639    3.138465
     30          8           0        0.186249    3.296924    0.413343
     31          1           0       -1.212651   -1.278485    2.786660
     32          1           0        0.169688    3.968714    1.093869
     33          1           0        0.262960    3.766992   -0.416166
     34          1           0       -1.502833   -0.410780    4.025796
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4810584      0.2605961      0.2528443
 Leave Link  202 at Mon May 17 11:18:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1940.8913891971 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2685
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    349.135 Ang**2
 GePol: Cavity volume                                =    361.252 Ang**3
 Leave Link  301 at Mon May 17 11:18:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.31D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.98D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon May 17 11:18:55 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon May 17 11:18:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7125.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999712    0.023991   -0.000928    0.000344 Ang=   2.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97996862418    
 Leave Link  401 at Mon May 17 11:18:59 2021, MaxMem=  4294967296 cpu:        52.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21627675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2662.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.41D-15 for   2049   1142.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2675.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.24D-09 for   2189   2150.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for     13.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.14D-15 for   2655    994.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2582.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.01D-16 for   2683    686.
 E= -2900.40818546606    
 DIIS: error= 6.17D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40818546606     IErMin= 1 ErrMin= 6.17D-04
 ErrMax= 6.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-04 BMatP= 8.88D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=4.93D-04 MaxDP=4.92D-02              OVMax= 4.84D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.93D-04    CP:  1.00D+00
 E= -2900.40840652986     Delta-E=       -0.000221063804 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40840652986     IErMin= 2 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 8.88D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
 Coeff-Com: -0.875D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.873D-01 0.109D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.44D-02 DE=-2.21D-04 OVMax= 1.31D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.57D-05    CP:  1.00D+00  1.16D+00
 E= -2900.40841441596     Delta-E=       -0.000007886099 Rises=F Damp=F
 DIIS: error= 4.06D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40841441596     IErMin= 3 ErrMin= 4.06D-05
 ErrMax= 4.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 1.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-01 0.343D+00 0.695D+00
 Coeff:     -0.378D-01 0.343D+00 0.695D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.49D-05 MaxDP=6.81D-03 DE=-7.89D-06 OVMax= 3.55D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  1.00D+00  1.14D+00  7.82D-01
 E= -2900.40841522129     Delta-E=       -0.000000805328 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40841522129     IErMin= 4 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-07 BMatP= 4.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-02-0.980D-01 0.289D+00 0.806D+00
 Coeff:      0.337D-02-0.980D-01 0.289D+00 0.806D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.93D-03 DE=-8.05D-07 OVMax= 1.67D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.10D-06    CP:  1.00D+00  1.14D+00  8.96D-01  9.50D-01
 E= -2900.40841548955     Delta-E=       -0.000000268257 Rises=F Damp=F
 DIIS: error= 6.17D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40841548955     IErMin= 5 ErrMin= 6.17D-06
 ErrMax= 6.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 9.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-02-0.250D-01 0.263D-01 0.123D+00 0.874D+00
 Coeff:      0.149D-02-0.250D-01 0.263D-01 0.123D+00 0.874D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=3.56D-04 DE=-2.68D-07 OVMax= 1.03D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.00D+00  1.14D+00  8.82D-01  9.84D-01  1.13D+00
 E= -2900.40841554641     Delta-E=       -0.000000056863 Rises=F Damp=F
 DIIS: error= 5.55D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40841554641     IErMin= 6 ErrMin= 5.55D-06
 ErrMax= 5.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 4.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03 0.120D-01-0.570D-01-0.138D+00 0.371D+00 0.811D+00
 Coeff:     -0.124D-03 0.120D-01-0.570D-01-0.138D+00 0.371D+00 0.811D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=3.48D-04 DE=-5.69D-08 OVMax= 1.07D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  1.00D+00  1.14D+00  8.78D-01  9.86D-01  1.34D+00
                    CP:  1.73D+00
 E= -2900.40841559920     Delta-E=       -0.000000052786 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40841559920     IErMin= 7 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 3.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.260D-01-0.371D-01-0.143D+00-0.702D+00 0.191D+00
 Coeff-Com:  0.167D+01
 Coeff:     -0.139D-02 0.260D-01-0.371D-01-0.143D+00-0.702D+00 0.191D+00
 Coeff:      0.167D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.70D-06 MaxDP=6.09D-04 DE=-5.28D-08 OVMax= 2.48D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  1.00D+00  1.14D+00  8.67D-01  9.85D-01  1.74D+00
                    CP:  3.00D+00  2.01D+00
 E= -2900.40841569783     Delta-E=       -0.000000098630 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40841569783     IErMin= 8 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-03-0.145D-02 0.471D-01 0.894D-01-0.737D+00-0.787D+00
 Coeff-Com:  0.718D+00 0.167D+01
 Coeff:     -0.504D-03-0.145D-02 0.471D-01 0.894D-01-0.737D+00-0.787D+00
 Coeff:      0.718D+00 0.167D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.46D-06 MaxDP=9.55D-04 DE=-9.86D-08 OVMax= 3.85D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.62D-06    CP:  1.00D+00  1.13D+00  8.65D-01  9.29D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40841579210     Delta-E=       -0.000000094274 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40841579210     IErMin= 9 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-03-0.143D-01 0.468D-01 0.127D+00-0.679D-01-0.588D+00
 Coeff-Com: -0.477D+00 0.106D+01 0.909D+00
 Coeff:      0.404D-03-0.143D-01 0.468D-01 0.127D+00-0.679D-01-0.588D+00
 Coeff:     -0.477D+00 0.106D+01 0.909D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.78D-06 MaxDP=5.85D-04 DE=-9.43D-08 OVMax= 2.29D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.01D-06    CP:  1.00D+00  1.13D+00  8.62D-01  8.97D-01  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2900.40841581418     Delta-E=       -0.000000022083 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40841581418     IErMin=10 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 5.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-03-0.693D-02 0.151D-01 0.475D-01 0.911D-01-0.147D+00
 Coeff-Com: -0.352D+00 0.211D+00 0.460D+00 0.681D+00
 Coeff:      0.289D-03-0.693D-02 0.151D-01 0.475D-01 0.911D-01-0.147D+00
 Coeff:     -0.352D+00 0.211D+00 0.460D+00 0.681D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.22D-04 DE=-2.21D-08 OVMax= 4.80D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.75D-07    CP:  1.00D+00  1.13D+00  8.64D-01  8.89D-01  2.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  1.13D+00
 E= -2900.40841581585     Delta-E=       -0.000000001662 Rises=F Damp=F
 DIIS: error= 5.30D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40841581585     IErMin=11 ErrMin= 5.30D-07
 ErrMax= 5.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.639D-05 0.809D-03-0.497D-02-0.117D-01 0.425D-01 0.759D-01
 Coeff-Com: -0.134D-01-0.154D+00-0.365D-01 0.205D+00 0.896D+00
 Coeff:      0.639D-05 0.809D-03-0.497D-02-0.117D-01 0.425D-01 0.759D-01
 Coeff:     -0.134D-01-0.154D+00-0.365D-01 0.205D+00 0.896D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.60D-07 MaxDP=3.61D-05 DE=-1.66D-09 OVMax= 1.74D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  1.00D+00  1.13D+00  8.64D-01  8.89D-01  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.19D+00
                    CP:  1.16D+00
 E= -2900.40841581630     Delta-E=       -0.000000000450 Rises=F Damp=F
 DIIS: error= 4.79D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40841581630     IErMin=12 ErrMin= 4.79D-07
 ErrMax= 4.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-04 0.162D-02-0.403D-02-0.121D-01-0.127D-01 0.472D-01
 Coeff-Com:  0.707D-01-0.732D-01-0.103D+00-0.101D+00 0.143D+00 0.104D+01
 Coeff:     -0.598D-04 0.162D-02-0.403D-02-0.121D-01-0.127D-01 0.472D-01
 Coeff:      0.707D-01-0.732D-01-0.103D+00-0.101D+00 0.143D+00 0.104D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=2.53D-05 DE=-4.50D-10 OVMax= 1.19D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.12D-08    CP:  1.00D+00  1.13D+00  8.64D-01  8.92D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  1.21D+00
                    CP:  1.36D+00  2.01D+00
 E= -2900.40841581664     Delta-E=       -0.000000000347 Rises=F Damp=F
 DIIS: error= 4.29D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40841581664     IErMin=13 ErrMin= 4.29D-07
 ErrMax= 4.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05-0.132D-02 0.714D-02 0.172D-01-0.535D-01-0.103D+00
 Coeff-Com:  0.206D-02 0.210D+00 0.698D-01-0.243D+00-0.122D+01-0.103D+00
 Coeff-Com:  0.242D+01
 Coeff:      0.208D-05-0.132D-02 0.714D-02 0.172D-01-0.535D-01-0.103D+00
 Coeff:      0.206D-02 0.210D+00 0.698D-01-0.243D+00-0.122D+01-0.103D+00
 Coeff:      0.242D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.70D-07 MaxDP=9.12D-05 DE=-3.47D-10 OVMax= 3.35D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  1.00D+00  1.13D+00  8.62D-01  9.04D-01  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00  1.27D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00
 E= -2900.40841581730     Delta-E=       -0.000000000657 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40841581730     IErMin=14 ErrMin= 2.78D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-04-0.197D-02 0.616D-02 0.170D-01-0.579D-02-0.788D-01
 Coeff-Com: -0.655D-01 0.136D+00 0.128D+00 0.115D-01-0.558D+00-0.968D+00
 Coeff-Com:  0.810D+00 0.157D+01
 Coeff:      0.561D-04-0.197D-02 0.616D-02 0.170D-01-0.579D-02-0.788D-01
 Coeff:     -0.655D-01 0.136D+00 0.128D+00 0.115D-01-0.558D+00-0.968D+00
 Coeff:      0.810D+00 0.157D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.28D-07 MaxDP=1.06D-04 DE=-6.57D-10 OVMax= 3.77D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.00D+00  1.13D+00  8.61D-01  9.16D-01  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.33D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  2.60D+00
 E= -2900.40841581792     Delta-E=       -0.000000000625 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40841581792     IErMin=15 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 5.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-04-0.399D-03 0.371D-03 0.176D-02 0.145D-01-0.762D-03
 Coeff-Com: -0.298D-01-0.618D-02 0.306D-01 0.817D-01 0.125D+00-0.349D+00
 Coeff-Com: -0.403D+00 0.632D+00 0.903D+00
 Coeff:      0.219D-04-0.399D-03 0.371D-03 0.176D-02 0.145D-01-0.762D-03
 Coeff:     -0.298D-01-0.618D-02 0.306D-01 0.817D-01 0.125D+00-0.349D+00
 Coeff:     -0.403D+00 0.632D+00 0.903D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.57D-07 MaxDP=3.73D-05 DE=-6.25D-10 OVMax= 1.32D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.11D-08    CP:  1.00D+00  1.13D+00  8.61D-01  9.21D-01  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.35D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
 E= -2900.40841581788     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 4.69D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40841581792     IErMin=16 ErrMin= 4.69D-08
 ErrMax= 4.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-05 0.455D-03-0.185D-02-0.474D-02 0.938D-02 0.263D-01
 Coeff-Com:  0.569D-02-0.476D-01-0.285D-01 0.414D-01 0.247D+00 0.148D+00
 Coeff-Com: -0.478D+00-0.201D+00 0.453D+00 0.830D+00
 Coeff:     -0.755D-05 0.455D-03-0.185D-02-0.474D-02 0.938D-02 0.263D-01
 Coeff:      0.569D-02-0.476D-01-0.285D-01 0.414D-01 0.247D+00 0.148D+00
 Coeff:     -0.478D+00-0.201D+00 0.453D+00 0.830D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.57D-05 DE= 4.73D-11 OVMax= 4.78D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.36D-08    CP:  1.00D+00  1.13D+00  8.61D-01  9.22D-01  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.36D+00
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.99D+00
 E= -2900.40841581788     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.23D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2900.40841581792     IErMin=17 ErrMin= 2.23D-08
 ErrMax= 2.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-13 BMatP= 4.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-05 0.161D-03-0.514D-03-0.141D-02 0.681D-03 0.691D-02
 Coeff-Com:  0.465D-02-0.113D-01-0.107D-01 0.176D-02 0.483D-01 0.746D-01
 Coeff-Com: -0.754D-01-0.120D+00 0.160D-01 0.212D+00 0.855D+00
 Coeff:     -0.438D-05 0.161D-03-0.514D-03-0.141D-02 0.681D-03 0.691D-02
 Coeff:      0.465D-02-0.113D-01-0.107D-01 0.176D-02 0.483D-01 0.746D-01
 Coeff:     -0.754D-01-0.120D+00 0.160D-01 0.212D+00 0.855D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.17D-06 DE=-1.82D-12 OVMax= 5.86D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.80D-09    CP:  1.00D+00  1.13D+00  8.61D-01  9.23D-01  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.37D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  2.09D+00  1.11D+00
 E= -2900.40841581777     Delta-E=        0.000000000107 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2900.40841581792     IErMin=18 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 6.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-05-0.122D-03 0.528D-03 0.133D-02-0.324D-02-0.754D-02
 Coeff-Com: -0.936D-03 0.142D-01 0.744D-02-0.142D-01-0.760D-01-0.350D-01
 Coeff-Com:  0.152D+00 0.438D-01-0.160D+00-0.246D+00 0.204D+00 0.112D+01
 Coeff:      0.157D-05-0.122D-03 0.528D-03 0.133D-02-0.324D-02-0.754D-02
 Coeff:     -0.936D-03 0.142D-01 0.744D-02-0.142D-01-0.760D-01-0.350D-01
 Coeff:      0.152D+00 0.438D-01-0.160D+00-0.246D+00 0.204D+00 0.112D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.46D-09 MaxDP=1.43D-06 DE= 1.07D-10 OVMax= 6.58D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.91D-09    CP:  1.00D+00  1.13D+00  8.61D-01  9.23D-01  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.37D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  2.12D+00  1.14D+00  1.52D+00
 E= -2900.40841581788     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=15 EnMin= -2900.40841581792     IErMin=19 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 3.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-05-0.791D-04 0.255D-03 0.696D-03-0.410D-03-0.328D-02
 Coeff-Com: -0.229D-02 0.553D-02 0.515D-02-0.819D-03-0.244D-01-0.358D-01
 Coeff-Com:  0.398D-01 0.557D-01-0.145D-01-0.101D+00-0.385D+00 0.340D-01
 Coeff-Com:  0.143D+01
 Coeff:      0.213D-05-0.791D-04 0.255D-03 0.696D-03-0.410D-03-0.328D-02
 Coeff:     -0.229D-02 0.553D-02 0.515D-02-0.819D-03-0.244D-01-0.358D-01
 Coeff:      0.398D-01 0.557D-01-0.145D-01-0.101D+00-0.385D+00 0.340D-01
 Coeff:      0.143D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.20D-09 MaxDP=8.75D-07 DE=-1.07D-10 OVMax= 8.05D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2900.40841582     A.U. after   19 cycles
            NFock= 19  Conv=0.72D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890817642881D+03 PE=-1.074896818707D+04 EE= 3.016850739178D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon May 17 11:23:14 2021, MaxMem=  4294967296 cpu:      4033.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16763541D+03


 **** Warning!!: The largest beta MO coefficient is  0.16691430D+03

 Leave Link  801 at Mon May 17 11:23:14 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon May 17 11:23:15 2021, MaxMem=  4294967296 cpu:         9.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon May 17 11:23:15 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     281
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon May 17 11:30:28 2021, MaxMem=  4294967296 cpu:      6891.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D+02 1.92D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.17D+01 7.02D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-01 6.11D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.03D-03 4.42D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.29D-05 5.01D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.75D-07 3.05D-05.
     97 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 1.92D-09 2.52D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.56D-11 1.73D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D-13 2.33D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.77D-15 3.72D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 7.58D-16 1.68D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.99 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon May 17 12:01:15 2021, MaxMem=  4294967296 cpu:     29522.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     281
 Leave Link  701 at Mon May 17 12:01:28 2021, MaxMem=  4294967296 cpu:       204.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 17 12:01:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon May 17 12:06:39 2021, MaxMem=  4294967296 cpu:      4972.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.79522625D+00 6.12601986D+00 1.02154171D-01
 Polarizability= 1.99276770D+02-2.08638067D+00 1.63711685D+02
                 2.66779518D+00 6.04211363D+00 1.64988664D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000035125   -0.000101566   -0.000048465
      2        6           0.000096727    0.000024515    0.000042574
      3        6           0.000012625    0.000061236   -0.000025548
      4        1           0.000010015   -0.000003384   -0.000048924
      5        1           0.000019574    0.000021567    0.000036054
      6        1           0.000039164   -0.000139465    0.000059753
      7        7          -0.000009162    0.000027633    0.000056102
      8        1          -0.000036346    0.000075249   -0.000014750
      9        1          -0.000020386    0.000055428   -0.000009198
     10        1          -0.000045296   -0.000045563    0.000025655
     11        8          -0.000025388    0.000016351   -0.000048109
     12        1          -0.000046664    0.000051570    0.000009307
     13        8          -0.000005813   -0.000039211    0.000030546
     14       29           0.000108893   -0.000018226   -0.000021957
     15       17          -0.000013164   -0.000015530    0.000001053
     16        6          -0.000064381   -0.000015673   -0.000046069
     17        6          -0.000000735   -0.000059572   -0.000021803
     18        6          -0.000001864    0.000021824   -0.000010402
     19        1          -0.000019497    0.000006221    0.000008486
     20        1           0.000007811    0.000006646    0.000025868
     21        1          -0.000002555    0.000009074    0.000012432
     22        7          -0.000006893    0.000047932    0.000043701
     23        1          -0.000026069    0.000076075   -0.000002323
     24        1           0.000020677    0.000009485   -0.000015352
     25        1          -0.000007722    0.000011116    0.000017480
     26        8           0.000042116    0.000032492   -0.000035887
     27        1          -0.000013706    0.000017221    0.000023116
     28        8           0.000015754   -0.000048876    0.000009108
     29        8           0.000002958   -0.000061883    0.000021482
     30        8          -0.000007085    0.000035563   -0.000081184
     31        1           0.000015582   -0.000004077   -0.000021926
     32        1           0.000002984   -0.000038142    0.000007728
     33        1          -0.000007982   -0.000005949    0.000031870
     34        1           0.000000956   -0.000010086   -0.000010421
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000139465 RMS     0.000038475
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon May 17 12:06:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000246641 RMS     0.000040241
 Search for a local minimum.
 Step number   3 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40241D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.75D-05 DEPred=-9.91D-06 R=-2.77D+00
 Trust test=-2.77D+00 RLast= 1.06D-01 DXMaxT set to 2.52D-01
 ITU= -1  1  0
     Eigenvalues ---    0.00021   0.00033   0.00041   0.00073   0.00128
     Eigenvalues ---    0.00186   0.00256   0.00278   0.00298   0.00315
     Eigenvalues ---    0.00335   0.00341   0.00375   0.00425   0.00456
     Eigenvalues ---    0.00686   0.00921   0.00964   0.01084   0.01164
     Eigenvalues ---    0.01325   0.01408   0.01568   0.01946   0.01999
     Eigenvalues ---    0.02288   0.02776   0.02827   0.02887   0.02973
     Eigenvalues ---    0.03421   0.03597   0.03885   0.04023   0.04089
     Eigenvalues ---    0.04237   0.04578   0.04718   0.04775   0.04820
     Eigenvalues ---    0.04847   0.04958   0.05004   0.05451   0.05584
     Eigenvalues ---    0.05913   0.06416   0.06959   0.07516   0.07946
     Eigenvalues ---    0.08501   0.10622   0.11975   0.12614   0.12928
     Eigenvalues ---    0.13352   0.13684   0.15846   0.16060   0.16198
     Eigenvalues ---    0.16716   0.17399   0.17690   0.20587   0.20764
     Eigenvalues ---    0.23210   0.23853   0.25108   0.29376   0.29966
     Eigenvalues ---    0.31192   0.31307   0.33553   0.33870   0.35855
     Eigenvalues ---    0.35965   0.36057   0.36100   0.36212   0.36595
     Eigenvalues ---    0.36871   0.37160   0.41673   0.45631   0.46477
     Eigenvalues ---    0.47961   0.50339   0.51038   0.52497   0.55216
     Eigenvalues ---    0.55848   0.57262   0.57951   0.58128   0.79475
     Eigenvalues ---    0.81780
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-1.36034539D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.94D-05 SmlDif=  1.00D-05
 RMS Error=  0.2560376574D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.49023    0.40011    0.10966
 Iteration  1 RMS(Cart)=  0.00739828 RMS(Int)=  0.00005292
 Iteration  2 RMS(Cart)=  0.00007190 RMS(Int)=  0.00000563
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000563
 ITry= 1 IFail=0 DXMaxC= 4.94D-02 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86750   0.00009   0.00012   0.00008   0.00019   2.86769
    R2        2.46308  -0.00005  -0.00005   0.00003  -0.00001   2.46306
    R3        2.30379  -0.00005   0.00003  -0.00004  -0.00002   2.30378
    R4        2.88008   0.00002  -0.00001   0.00004   0.00003   2.88011
    R5        2.77509   0.00009   0.00005   0.00002   0.00008   2.77517
    R6        2.05699  -0.00008  -0.00007  -0.00004  -0.00011   2.05688
    R7        2.04923  -0.00005   0.00001  -0.00006  -0.00005   2.04918
    R8        2.05160  -0.00001  -0.00001  -0.00001  -0.00002   2.05158
    R9        2.05190   0.00007   0.00008  -0.00001   0.00007   2.05197
   R10        1.92180   0.00007   0.00005   0.00001   0.00005   1.92185
   R11        1.90730   0.00004   0.00001   0.00003   0.00003   1.90733
   R12        3.84070   0.00005   0.00054   0.00020   0.00075   3.84146
   R13        3.85381   0.00001   0.00076  -0.00054   0.00021   3.85401
   R14        1.81311  -0.00002   0.00000   0.00000   0.00000   1.81311
   R15        3.84094  -0.00006  -0.00052  -0.00021  -0.00073   3.84021
   R16        4.65339   0.00001  -0.00018  -0.00062  -0.00080   4.65259
   R17        3.84146  -0.00003   0.00018  -0.00017   0.00002   3.84148
   R18        3.80935   0.00003   0.00061   0.00058   0.00119   3.81054
   R19        2.85117   0.00007  -0.00004   0.00002  -0.00002   2.85115
   R20        2.45699  -0.00003   0.00002   0.00001   0.00003   2.45702
   R21        2.31088   0.00008   0.00001  -0.00002  -0.00002   2.31086
   R22        2.87879   0.00002   0.00008  -0.00002   0.00006   2.87885
   R23        2.77466   0.00004   0.00007   0.00004   0.00011   2.77477
   R24        2.05670  -0.00003  -0.00006   0.00001  -0.00005   2.05665
   R25        2.05279  -0.00001  -0.00003   0.00000  -0.00003   2.05276
   R26        2.04944   0.00002   0.00003   0.00000   0.00003   2.04947
   R27        2.04742   0.00000   0.00000  -0.00001   0.00000   2.04742
   R28        1.91760   0.00000   0.00002   0.00004   0.00006   1.91767
   R29        1.92155   0.00002  -0.00012   0.00000  -0.00012   1.92143
   R30        3.95028  -0.00002  -0.00355  -0.00149  -0.00504   3.94524
   R31        3.69805   0.00004   0.00361   0.00131   0.00493   3.70298
   R32        1.82096  -0.00003  -0.00002  -0.00001  -0.00003   1.82092
   R33        1.82306   0.00002   0.00003   0.00005   0.00007   1.82313
   R34        1.80456  -0.00001  -0.00003   0.00000  -0.00003   1.80453
   R35        1.80732  -0.00002  -0.00001   0.00000  -0.00001   1.80732
   R36        1.80757  -0.00003  -0.00002  -0.00001  -0.00003   1.80753
    A1        2.09303  -0.00002   0.00002  -0.00005  -0.00003   2.09300
    A2        2.12062   0.00004  -0.00003   0.00008   0.00005   2.12067
    A3        2.06881  -0.00002   0.00001  -0.00002  -0.00001   2.06881
    A4        1.99370  -0.00002   0.00020  -0.00029  -0.00010   1.99361
    A5        1.87594  -0.00007  -0.00021   0.00016  -0.00005   1.87589
    A6        1.82598   0.00004  -0.00007   0.00009   0.00001   1.82600
    A7        1.97177   0.00015   0.00060   0.00002   0.00061   1.97238
    A8        1.90743  -0.00008  -0.00033  -0.00001  -0.00034   1.90709
    A9        1.88041  -0.00004  -0.00026   0.00006  -0.00020   1.88022
   A10        1.89820   0.00003   0.00009   0.00000   0.00009   1.89829
   A11        1.94431   0.00009   0.00038   0.00012   0.00050   1.94481
   A12        1.95679  -0.00017  -0.00042  -0.00026  -0.00068   1.95611
   A13        1.89777  -0.00004  -0.00009  -0.00005  -0.00014   1.89763
   A14        1.86443   0.00002  -0.00027   0.00005  -0.00022   1.86422
   A15        1.89982   0.00007   0.00029   0.00014   0.00043   1.90025
   A16        1.94540   0.00002   0.00022  -0.00022  -0.00001   1.94539
   A17        1.91527   0.00000  -0.00001   0.00016   0.00015   1.91542
   A18        1.94996   0.00000  -0.00024   0.00016  -0.00008   1.94988
   A19        1.86039   0.00001   0.00020  -0.00002   0.00018   1.86057
   A20        1.85828  -0.00002   0.00005  -0.00030  -0.00024   1.85804
   A21        1.93201  -0.00002  -0.00021   0.00021   0.00000   1.93200
   A22        2.65545  -0.00001  -0.00075   0.00130   0.00057   2.65602
   A23        1.98535  -0.00009  -0.00022   0.00002  -0.00020   1.98515
   A24        2.00228   0.00002   0.00012   0.00013   0.00027   2.00255
   A25        1.41129   0.00001   0.00004   0.00010   0.00015   1.41143
   A26        1.73070   0.00002   0.00103   0.00196   0.00298   1.73368
   A27        1.70362  -0.00001  -0.00027  -0.00080  -0.00107   1.70255
   A28        2.79891  -0.00002  -0.00123  -0.00184  -0.00307   2.79584
   A29        1.74341   0.00000  -0.00124  -0.00055  -0.00179   1.74162
   A30        2.70323   0.00002   0.00034   0.00032   0.00066   2.70389
   A31        1.59318  -0.00001  -0.00008   0.00001  -0.00007   1.59311
   A32        1.83398  -0.00002   0.00087   0.00021   0.00108   1.83506
   A33        1.74369   0.00000   0.00017   0.00000   0.00018   1.74387
   A34        1.42935   0.00001  -0.00012  -0.00007  -0.00020   1.42915
   A35        2.00863   0.00001   0.00000  -0.00004  -0.00004   2.00859
   A36        2.13979  -0.00001  -0.00001   0.00001   0.00000   2.13979
   A37        2.13439   0.00000   0.00001   0.00003   0.00004   2.13443
   A38        1.96651   0.00006   0.00006   0.00010   0.00015   1.96667
   A39        1.88677  -0.00002   0.00007  -0.00003   0.00005   1.88682
   A40        1.83137   0.00001   0.00037  -0.00007   0.00030   1.83167
   A41        1.98033  -0.00002   0.00003  -0.00011  -0.00009   1.98024
   A42        1.90393  -0.00004  -0.00028   0.00003  -0.00025   1.90368
   A43        1.88758   0.00003  -0.00023   0.00008  -0.00014   1.88743
   A44        1.93697   0.00003   0.00018   0.00004   0.00021   1.93718
   A45        1.90353  -0.00003  -0.00009  -0.00004  -0.00013   1.90340
   A46        1.93186   0.00000  -0.00005   0.00000  -0.00005   1.93181
   A47        1.89813   0.00000   0.00004  -0.00002   0.00002   1.89815
   A48        1.89731  -0.00001  -0.00004   0.00005   0.00001   1.89732
   A49        1.89528   0.00000  -0.00004  -0.00002  -0.00005   1.89522
   A50        1.95407   0.00003   0.00022   0.00017   0.00039   1.95447
   A51        1.86500   0.00001  -0.00069   0.00030  -0.00037   1.86464
   A52        1.90105  -0.00009   0.00070  -0.00030   0.00040   1.90145
   A53        1.94560  -0.00004  -0.00010  -0.00020  -0.00031   1.94529
   A54        1.91151   0.00003  -0.00072   0.00004  -0.00068   1.91083
   A55        1.88454   0.00007   0.00063  -0.00002   0.00061   1.88515
   A56        2.63988   0.00002   0.00254   0.00188   0.00447   2.64435
   A57        2.67485  -0.00025  -0.00778  -0.00008  -0.00786   2.66699
   A58        1.93554   0.00000  -0.00001   0.00000   0.00000   1.93554
   A59        1.99380   0.00000   0.00010  -0.00004   0.00006   1.99386
   A60        1.65330  -0.00003   0.00038  -0.00126  -0.00088   1.65242
   A61        2.18286   0.00001   0.00447  -0.00290   0.00157   2.18443
   A62        1.86257   0.00000  -0.00008  -0.00001  -0.00009   1.86248
   A63        1.39281   0.00000  -0.00038  -0.00139  -0.00175   1.39106
   A64        2.05836  -0.00003  -0.00162  -0.00013  -0.00174   2.05662
   A65        2.04922   0.00004   0.00185   0.00081   0.00266   2.05188
   A66        2.05670  -0.00002  -0.00162   0.00068  -0.00096   2.05574
   A67        2.04183   0.00001   0.00163  -0.00022   0.00142   2.04325
   A68        1.84758   0.00001   0.00007   0.00006   0.00012   1.84770
    D1        0.74281  -0.00014  -0.00312   0.00120  -0.00192   0.74089
    D2        2.94531  -0.00001  -0.00236   0.00113  -0.00123   2.94408
    D3       -1.34209  -0.00006  -0.00278   0.00131  -0.00146  -1.34355
    D4       -2.44013  -0.00012  -0.00307   0.00141  -0.00167  -2.44180
    D5       -0.23763   0.00001  -0.00232   0.00135  -0.00097  -0.23861
    D6        1.75815  -0.00004  -0.00273   0.00152  -0.00121   1.75695
    D7       -0.04956  -0.00003  -0.00030  -0.00042  -0.00072  -0.05028
    D8        3.13216  -0.00005  -0.00034  -0.00062  -0.00097   3.13120
    D9       -0.00274  -0.00001   0.00226  -0.00027   0.00200  -0.00074
   D10        3.09806   0.00001   0.00231  -0.00006   0.00225   3.10031
   D11        3.10882   0.00002  -0.00269   0.00036  -0.00234   3.10648
   D12        1.01740   0.00000  -0.00287   0.00034  -0.00252   1.01487
   D13       -1.11658  -0.00004  -0.00322   0.00026  -0.00296  -1.11954
   D14        0.95728   0.00001  -0.00305   0.00036  -0.00269   0.95459
   D15       -1.13414  -0.00002  -0.00323   0.00035  -0.00288  -1.13702
   D16        3.01507  -0.00005  -0.00358   0.00026  -0.00332   3.01176
   D17       -1.13594   0.00001  -0.00289   0.00028  -0.00261  -1.13855
   D18        3.05582  -0.00002  -0.00306   0.00027  -0.00280   3.05303
   D19        0.92185  -0.00005  -0.00341   0.00018  -0.00323   0.91862
   D20       -1.72677   0.00000   0.00103  -0.00131  -0.00029  -1.72706
   D21        2.49966  -0.00003   0.00064  -0.00125  -0.00060   2.49906
   D22        0.34994  -0.00001   0.00108  -0.00173  -0.00065   0.34929
   D23        0.48864   0.00003   0.00155  -0.00155  -0.00001   0.48863
   D24       -1.56810   0.00000   0.00116  -0.00149  -0.00033  -1.56843
   D25        2.56536   0.00002   0.00160  -0.00198  -0.00038   2.56499
   D26        2.59730   0.00000   0.00133  -0.00151  -0.00019   2.59711
   D27        0.54055  -0.00003   0.00094  -0.00145  -0.00050   0.54005
   D28       -1.60917  -0.00001   0.00138  -0.00193  -0.00055  -1.60972
   D29        2.73179   0.00000  -0.00179   0.00101  -0.00077   2.73102
   D30       -1.46187   0.00002  -0.00154   0.00106  -0.00048  -1.46235
   D31        0.60122   0.00000  -0.00166   0.00114  -0.00051   0.60071
   D32       -0.29254  -0.00001  -0.00015   0.00135   0.00120  -0.29135
   D33        1.42909  -0.00001  -0.00155   0.00053  -0.00102   1.42807
   D34       -2.99178  -0.00003  -0.00052   0.00095   0.00043  -2.99135
   D35       -1.46978  -0.00002  -0.00162  -0.00148  -0.00310  -1.47288
   D36        1.83513   0.00001   0.00001   0.00098   0.00098   1.83612
   D37       -2.72642   0.00001  -0.00139   0.00016  -0.00124  -2.72765
   D38       -0.86410  -0.00001  -0.00036   0.00058   0.00021  -0.86389
   D39        0.65790  -0.00001  -0.00146  -0.00185  -0.00331   0.65458
   D40       -2.43273   0.00000   0.00018   0.00088   0.00106  -2.43167
   D41       -0.71110   0.00000  -0.00122   0.00006  -0.00116  -0.71226
   D42        1.15122  -0.00002  -0.00019   0.00049   0.00029   1.15151
   D43        2.67321  -0.00001  -0.00130  -0.00194  -0.00324   2.66998
   D44       -0.06694   0.00002   0.00314  -0.00053   0.00262  -0.06431
   D45        1.96134  -0.00001   0.00102  -0.00047   0.00056   1.96191
   D46       -2.07793   0.00000   0.00139   0.00036   0.00176  -2.07617
   D47        0.16836   0.00001  -0.00114  -0.00063  -0.00177   0.16660
   D48       -1.53851  -0.00001  -0.00237  -0.00272  -0.00509  -1.54360
   D49        1.71199   0.00001  -0.00177  -0.00236  -0.00413   1.70786
   D50        2.99434   0.00000  -0.00246  -0.00270  -0.00516   2.98918
   D51        2.96601  -0.00002  -0.00249  -0.00213  -0.00461   2.96140
   D52        0.83115   0.00001  -0.00205  -0.00218  -0.00422   0.82693
   D53       -1.20057  -0.00002  -0.00277  -0.00218  -0.00494  -1.20551
   D54        1.48786  -0.00002  -0.00198  -0.00065  -0.00264   1.48523
   D55       -0.64700   0.00001  -0.00154  -0.00071  -0.00224  -0.64925
   D56       -2.67872  -0.00003  -0.00226  -0.00070  -0.00296  -2.68169
   D57       -1.54261  -0.00001  -0.00132  -0.00027  -0.00159  -1.54419
   D58        2.60572   0.00002  -0.00088  -0.00032  -0.00120   2.60452
   D59        0.57400  -0.00001  -0.00160  -0.00032  -0.00192   0.57208
   D60        0.17027   0.00000  -0.00126  -0.00031  -0.00156   0.16870
   D61       -1.96460   0.00003  -0.00082  -0.00036  -0.00117  -1.96577
   D62        2.28687  -0.00001  -0.00154  -0.00035  -0.00189   2.28497
   D63       -1.67594   0.00001   0.00227   0.00299   0.00526  -1.67069
   D64       -2.82421   0.00000   0.00090   0.00034   0.00124  -2.82297
   D65        1.70891   0.00000   0.00217   0.00090   0.00306   1.71197
   D66       -0.10620   0.00002   0.00132   0.00069   0.00200  -0.10419
   D67       -0.84377   0.00002   0.00032   0.00052   0.00084  -0.84293
   D68       -3.04634   0.00002   0.00019   0.00062   0.00081  -3.04553
   D69        1.22559   0.00000   0.00024   0.00057   0.00081   1.22640
   D70        2.32673   0.00001   0.00015   0.00055   0.00071   2.32744
   D71        0.12416   0.00002   0.00003   0.00065   0.00068   0.12484
   D72       -1.88710   0.00000   0.00007   0.00060   0.00068  -1.88642
   D73       -3.09702   0.00001  -0.00036   0.00026  -0.00010  -3.09712
   D74        0.01576   0.00001  -0.00020   0.00023   0.00003   0.01579
   D75        0.01687  -0.00003  -0.00111  -0.00095  -0.00207   0.01481
   D76       -3.09375  -0.00004  -0.00129  -0.00093  -0.00221  -3.09596
   D77       -1.08975   0.00001   0.00075   0.00033   0.00109  -1.08867
   D78        3.10266   0.00001   0.00065   0.00037   0.00102   3.10368
   D79        1.01855   0.00002   0.00079   0.00042   0.00120   1.01976
   D80        1.06157   0.00000   0.00091   0.00029   0.00120   1.06277
   D81       -1.02920   0.00000   0.00081   0.00032   0.00113  -1.02807
   D82       -3.11331   0.00001   0.00094   0.00037   0.00132  -3.11199
   D83       -3.11616  -0.00001   0.00044   0.00034   0.00078  -3.11538
   D84        1.07626  -0.00001   0.00034   0.00037   0.00072   1.07697
   D85       -1.00785   0.00000   0.00047   0.00043   0.00090  -1.00695
   D86       -0.19608  -0.00001   0.00102  -0.00004   0.00097  -0.19511
   D87        1.89211  -0.00001   0.00023   0.00032   0.00056   1.89267
   D88       -2.30664   0.00007   0.00048   0.00020   0.00068  -2.30596
   D89       -2.39055  -0.00004   0.00087  -0.00007   0.00080  -2.38974
   D90       -0.30235  -0.00004   0.00008   0.00030   0.00039  -0.30197
   D91        1.78208   0.00003   0.00033   0.00017   0.00051   1.78259
   D92        1.77798   0.00000   0.00137  -0.00010   0.00127   1.77925
   D93       -2.41701   0.00000   0.00058   0.00027   0.00086  -2.41616
   D94       -0.33258   0.00008   0.00083   0.00014   0.00098  -0.33160
   D95       -0.50155   0.00003   0.00685   0.00419   0.01105  -0.49050
   D96       -2.64171   0.00001   0.00709   0.00391   0.01099  -2.63072
   D97        1.54111  -0.00004   0.00763   0.00399   0.01163   1.55274
   D98       -0.91515   0.00002  -0.01599   0.00062  -0.01537  -0.93051
   D99        1.22724   0.00002  -0.01572   0.00066  -0.01506   1.21219
   D100      -2.93432   0.00002  -0.01588   0.00042  -0.01547  -2.94979
   D101      -0.00875  -0.00004  -0.00702  -0.00363  -0.01064  -0.01939
   D102      -2.03881   0.00000  -0.00492  -0.00283  -0.00774  -2.04655
   D103       2.01022  -0.00001  -0.00503  -0.00340  -0.00843   2.00180
   D104       0.64711   0.00001   0.01974  -0.00006   0.01969   0.66680
   D105       2.64113  -0.00001   0.02179  -0.00228   0.01951   2.66064
   D106       2.24823   0.00000   0.00507  -0.00377   0.00130   2.24953
         Item               Value     Threshold  Converged?
 Maximum Force            0.000247     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.049427     0.001800     NO 
 RMS     Displacement     0.007411     0.001200     NO 
 Predicted change in Energy=-3.178574D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon May 17 12:06:39 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.705479   -0.378598   -0.958197
      2          6           0        2.880544    0.254770    0.409669
      3          6           0        3.914532    1.373624    0.453061
      4          1           0        3.942070    1.784418    1.456239
      5          1           0        3.667270    2.169426   -0.242783
      6          1           0        4.915115    1.013387    0.233629
      7          7           0        1.553352    0.681456    0.871355
      8          1           0        3.207770   -0.561767    1.050702
      9          1           0        1.404893    1.674598    0.710372
     10          1           0        1.475639    0.535917    1.867096
     11          8           0        3.750658   -0.644013   -1.690315
     12          1           0        4.579354   -0.362960   -1.296837
     13          8           0        1.604707   -0.688749   -1.380486
     14         29           0        0.065279   -0.290623   -0.115063
     15         17           0        0.032613   -2.386336    1.176673
     16          6           0       -2.407702   -0.308359   -1.327600
     17          6           0       -2.742056    0.510526   -0.105304
     18          6           0       -3.554891    1.755635   -0.436690
     19          1           0       -2.994623    2.425614   -1.082613
     20          1           0       -3.794287    2.277489    0.483400
     21          1           0       -4.480187    1.487824   -0.932633
     22          7           0       -1.490546    0.801490    0.605404
     23          1           0       -3.341010   -0.149337    0.519433
     24          1           0       -1.230771    1.778288    0.514991
     25          1           0       -1.607012    0.597411    1.594656
     26          8           0       -3.409443   -0.549085   -2.120749
     27          1           0       -3.137885   -1.107268   -2.857769
     28          8           0       -1.284802   -0.741915   -1.543244
     29          8           0       -1.845652   -0.627683    3.105270
     30          8           0        0.200084    3.296259    0.431028
     31          1           0       -1.254736   -1.303739    2.752384
     32          1           0        0.183127    3.963310    1.116183
     33          1           0        0.282311    3.771727   -0.394849
     34          1           0       -1.563588   -0.457071    4.001483
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517518   0.000000
     3  C    2.554161   1.524089   0.000000
     4  H    3.469480   2.135876   1.084378   0.000000
     5  H    2.815899   2.170378   1.085651   1.763639   0.000000
     6  H    2.870638   2.178524   1.085858   1.742435   1.766497
     7  N    2.407981   1.468556   2.495845   2.695290   2.814962
     8  H    2.078827   1.088454   2.145327   2.491634   3.056740
     9  H    2.948094   2.069754   2.540685   2.646818   2.504338
    10  H    3.214207   2.043746   2.940995   2.794788   3.452998
    11  O    1.303396   2.444350   2.948182   3.979287   3.165082
    12  H    1.904292   2.485902   2.553401   3.549196   2.890659
    13  O    1.219107   2.392205   3.598690   4.430217   3.703741
    14  Cu   2.772954   2.915222   4.231930   4.669507   4.363771
    15  Cl   3.966472   3.959097   5.452542   5.723391   5.998380
    16  C    5.126989   5.594709   6.780153   7.242174   6.649928
    17  C    5.585124   5.651923   6.735493   6.981314   6.621957
    18  C    6.634693   6.662112   7.531923   7.732297   7.236604
    19  H    6.353758   6.438715   7.155515   7.414486   6.719506
    20  H    7.167982   6.974970   7.761687   7.812858   7.497591
    21  H    7.424148   7.583044   8.509083   8.759514   8.204970
    22  N    4.630776   4.409495   5.437409   5.585999   5.403123
    23  H    6.228642   6.235630   7.413953   7.593435   7.421161
    24  H    4.724035   4.385786   5.161563   5.257782   4.971722
    25  H    5.105608   4.654004   5.691502   5.676307   5.802195
    26  O    6.226786   6.827381   7.997619   8.502048   7.810053
    27  H    6.187426   6.982320   8.176369   8.780562   7.992810
    28  O    4.049274   4.707160   5.957668   6.534481   5.889832
    29  O    6.106277   5.511980   6.649750   6.483461   7.030335
    30  O    4.659562   4.054131   4.182599   4.164034   3.707446
    31  H    5.505234   5.001780   6.259113   6.182516   6.727559
    32  H    5.432999   4.639880   4.590162   4.358080   4.147778
    33  H    4.838833   4.446016   4.434285   4.557385   3.748126
    34  H    6.544427   5.758311   6.778830   6.466437   7.230087
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437779   0.000000
     8  H    2.462467   2.077226   0.000000
     9  H    3.603629   1.016999   2.892666   0.000000
    10  H    3.837472   1.009317   2.207190   1.624688   0.000000
    11  O    2.793653   3.625904   2.795473   4.079445   4.384419
    12  H    2.085520   3.866336   2.726116   4.272907   4.522334
    13  O    4.057269   2.636453   2.914894   3.161806   3.473219
    14  Cu   5.034177   2.032811   3.362704   2.517539   2.569288
    15  Cl   6.023809   3.437618   3.664224   4.311818   3.331452
    16  C    7.603164   4.637357   6.103610   4.756189   5.098943
    17  C    7.681146   4.408356   6.155208   4.383786   4.656174
    18  C    8.528849   5.381355   7.301798   5.091343   5.665807
    19  H    8.141918   5.248251   7.207298   4.809839   5.679346
    20  H    8.804206   5.594200   7.577071   5.238938   5.720123
    21  H    9.479291   6.348873   8.199946   6.112979   6.649546
    22  N    6.419939   3.057850   4.912324   3.026038   3.234292
    23  H    8.342494   4.976830   6.583226   5.087906   5.048353
    24  H    6.199690   3.013532   5.046136   2.644930   3.270524
    25  H    6.675595   3.243166   4.982138   3.318714   3.095277
    26  O    8.791057   5.924208   7.337967   6.011476   6.398762
    27  H    8.882834   6.254087   7.472687   6.411493   6.805072
    28  O    6.684110   3.988908   5.190781   4.260607   4.569825
    29  O    7.526448   4.272874   5.455518   4.647804   3.730686
    30  O    5.242327   2.976980   4.930977   2.039456   3.362859
    31  H    7.055513   3.919774   4.833239   4.484856   3.409254
    32  H    5.645588   3.564831   5.443259   2.625947   3.739181
    33  H    5.428288   3.573316   5.424675   2.622909   4.124427
    34  H    7.637575   4.561716   5.611053   4.918059   3.844285
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959454   0.000000
    13  O    2.168664   2.993603   0.000000
    14  Cu   4.023472   4.666765   2.032151   0.000000
    15  Cl   5.007911   5.557441   3.448527   2.462045   0.000000
    16  C    6.178158   6.987337   4.030747   2.754305   4.067494
    17  C    6.782371   7.468987   4.686011   2.919428   4.211183
    18  C    7.791080   8.449511   5.786814   4.170880   5.712184
    19  H    7.435773   8.073856   5.562537   4.204413   6.117466
    20  H    8.377734   8.958744   6.435976   4.674357   6.072649
    21  H    8.536136   9.253827   6.477961   4.948995   6.310598
    22  N    5.901697   6.466696   3.968018   2.032824   3.578910
    23  H    7.444424   8.128753   5.325483   3.467758   4.100910
    24  H    5.962010   6.451761   4.209399   2.521330   4.402052
    25  H    6.405997   6.895953   4.562983   2.551137   3.430135
    26  O    7.173656   8.033327   5.070424   4.020357   5.108447
    27  H    7.002113   7.908621   4.984948   4.295300   5.288175
    28  O    5.038558   5.881551   2.894577   2.016452   3.440589
    29  O    7.369980   7.792903   5.659569   3.759763   3.215623
    30  O    5.712479   5.962668   4.597264   3.630717   5.733752
    31  H    6.725086   7.163648   5.063125   3.315282   2.304810
    32  H    6.467700   6.623148   5.467714   4.430102   6.351718
    33  H    5.762502   6.031070   4.755635   4.077753   6.360328
    34  H    7.789270   8.112754   6.249588   4.430222   3.774848
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508765   0.000000
    18  C    2.523853   1.523421   0.000000
    19  H    2.806974   2.164828   1.086273   0.000000
    20  H    3.448036   2.139141   1.084532   1.764597   0.000000
    21  H    2.770824   2.158861   1.083446   1.763191   1.760449
    22  N    2.410279   1.468347   2.501574   2.783779   2.738738
    23  H    2.075543   1.088330   2.142156   3.052360   2.469057
    24  H    3.022318   2.067841   2.511521   2.466280   2.611860
    25  H    3.162452   2.045907   3.043366   3.526408   2.973504
    26  O    1.300199   2.372804   2.858136   3.177835   3.862541
    27  H    1.874257   3.217141   3.772496   3.956381   4.801131
    28  O    1.222857   2.399973   3.551833   3.628898   4.418326
    29  O    4.479755   3.522336   4.598606   5.308589   4.371660
    30  O    4.783993   4.087070   4.150456   3.640780   4.122576
    31  H    4.355040   3.697304   4.982034   5.625164   4.941943
    32  H    5.561621   4.687263   4.610642   4.159003   4.366031
    33  H    4.975269   4.457136   4.334800   3.608785   4.429754
    34  H    5.397570   4.380723   5.344037   6.017122   4.983046
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.431408   0.000000
    23  H    2.467086   2.082229   0.000000
    24  H    3.569129   1.014786   2.858122   0.000000
    25  H    3.928760   1.016775   2.172667   1.643686   0.000000
    26  O    2.589809   3.596961   2.671150   4.136472   4.285725
    27  H    3.498917   4.283766   3.516302   4.831048   5.007353
    28  O    3.943991   2.653511   2.972167   3.254331   3.426956
    29  O    5.265055   2.901373   3.025139   3.588360   1.959531
    30  O    5.199513   3.018693   4.941587   2.087733   3.450131
    31  H    5.636994   3.016143   3.266688   3.808595   2.253620
    32  H    5.663230   3.613748   5.448808   2.671116   3.842240
    33  H    5.309125   3.600810   5.416558   2.662898   4.195706
    34  H    6.052657   3.622521   3.921556   4.154903   2.628048
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963592   0.000000
    28  O    2.210157   2.301169   0.000000
    29  O    5.455538   6.120270   4.683619   0.000000
    30  O    5.858917   6.430339   4.733865   5.170486   0.000000
    31  H    5.381421   5.921036   4.332317   0.964760   5.353987
    32  H    6.614075   7.247908   5.600581   5.399040   0.956391
    33  H    5.939461   6.447349   4.914022   6.011146   0.956506
    34  H    6.395105   7.067567   5.559034   0.954917   5.472309
                   31         32         33         34
    31  H    0.000000
    32  H    5.699685   0.000000
    33  H    6.166680   1.526355   0.000000
    34  H    1.540287   5.560191   6.373210   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.76D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.701315   -0.350517   -0.975629
      2          6           0        2.881404    0.260198    0.401853
      3          6           0        3.909585    1.383815    0.458217
      4          1           0        3.941100    1.777450    1.468135
      5          1           0        3.653738    2.190087   -0.222301
      6          1           0        4.910724    1.032915    0.226532
      7          7           0        1.554804    0.671574    0.878883
      8          1           0        3.216985   -0.565424    1.026725
      9          1           0        1.399995    1.666504    0.735934
     10          1           0        1.484029    0.508515    1.872424
     11          8           0        3.743370   -0.597553   -1.718554
     12          1           0        4.572951   -0.318748   -1.325341
     13          8           0        1.599646   -0.659418   -1.396493
     14         29           0        0.065936   -0.291581   -0.115062
     15         17           0        0.052563   -2.409337    1.140564
     16          6           0       -2.414355   -0.302082   -1.312659
     17          6           0       -2.745568    0.493819   -0.074430
     18          6           0       -3.567144    1.739947   -0.379372
     19          1           0       -3.014501    2.424004   -1.017056
     20          1           0       -3.803667    2.244584    0.551009
     21          1           0       -4.494027    1.475612   -0.874216
     22          7           0       -1.491282    0.779407    0.633559
     23          1           0       -3.337082   -0.179972    0.542481
     24          1           0       -1.237347    1.759030    0.558403
     25          1           0       -1.600532    0.557715    1.619839
     26          8           0       -3.419661   -0.534648   -2.103729
     27          1           0       -3.149652   -1.078577   -2.851891
     28          8           0       -1.290483   -0.725680   -1.542565
     29          8           0       -1.823221   -0.694459    3.110553
     30          8           0        0.184746    3.286071    0.491895
     31          1           0       -1.230855   -1.361087    2.742488
     32          1           0        0.168421    3.941143    1.188528
     33          1           0        0.259303    3.776111   -0.326155
     34          1           0       -1.536551   -0.537728    4.007839
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4810708      0.2607732      0.2525865
 Leave Link  202 at Mon May 17 12:06:39 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1940.8266288760 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2681
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.52D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    349.247 Ang**2
 GePol: Cavity volume                                =    361.251 Ang**3
 Leave Link  301 at Mon May 17 12:06:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.32D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.97D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon May 17 12:06:40 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon May 17 12:06:40 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7125.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999914   -0.013069    0.000943    0.000161 Ang=  -1.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97991405722    
 Leave Link  401 at Mon May 17 12:06:44 2021, MaxMem=  4294967296 cpu:        51.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21563283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   2669.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   2053    633.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2669.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.68D-09 for   1353   1282.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for    125.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.33D-15 for   1582    486.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    799.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.03D-15 for   2661    698.
 E= -2900.40834409385    
 DIIS: error= 3.55D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40834409385     IErMin= 1 ErrMin= 3.55D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-04 BMatP= 3.52D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=3.41D-04 MaxDP=3.83D-02              OVMax= 2.59D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.25D-04    CP:  9.99D-01
 E= -2900.40842720869     Delta-E=       -0.000083114834 Rises=F Damp=F
 DIIS: error= 7.16D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40842720869     IErMin= 2 ErrMin= 7.16D-05
 ErrMax= 7.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-06 BMatP= 3.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-01 0.107D+01
 Coeff:     -0.737D-01 0.107D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.46D-05 MaxDP=1.02D-02 DE=-8.31D-05 OVMax= 6.92D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.14D-05    CP:  9.98D-01  1.19D+00
 E= -2900.40843026914     Delta-E=       -0.000003060453 Rises=F Damp=F
 DIIS: error= 2.84D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40843026914     IErMin= 3 ErrMin= 2.84D-05
 ErrMax= 2.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 7.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-01 0.392D+00 0.647D+00
 Coeff:     -0.390D-01 0.392D+00 0.647D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=4.40D-03 DE=-3.06D-06 OVMax= 2.46D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  9.98D-01  1.17D+00  7.75D-01
 E= -2900.40843076509     Delta-E=       -0.000000495944 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40843076509     IErMin= 4 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 2.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-02-0.100D+00 0.226D+00 0.872D+00
 Coeff:      0.257D-02-0.100D+00 0.226D+00 0.872D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.63D-06 MaxDP=6.78D-04 DE=-4.96D-07 OVMax= 9.82D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.03D-06    CP:  9.98D-01  1.17D+00  8.83D-01  1.05D+00
 E= -2900.40843089213     Delta-E=       -0.000000127041 Rises=F Damp=F
 DIIS: error= 4.78D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40843089213     IErMin= 5 ErrMin= 4.78D-06
 ErrMax= 4.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 3.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-02-0.294D-01 0.200D-01 0.147D+00 0.861D+00
 Coeff:      0.153D-02-0.294D-01 0.200D-01 0.147D+00 0.861D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=2.19D-04 DE=-1.27D-07 OVMax= 6.85D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  9.98D-01  1.17D+00  8.72D-01  1.11D+00  1.08D+00
 E= -2900.40843092287     Delta-E=       -0.000000030740 Rises=F Damp=F
 DIIS: error= 4.17D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40843092287     IErMin= 6 ErrMin= 4.17D-06
 ErrMax= 4.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04 0.145D-01-0.564D-01-0.182D+00 0.424D+00 0.800D+00
 Coeff:      0.313D-04 0.145D-01-0.564D-01-0.182D+00 0.424D+00 0.800D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.48D-06 MaxDP=2.58D-04 DE=-3.07D-08 OVMax= 7.67D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.98D-01  1.17D+00  8.66D-01  1.09D+00  1.29D+00
                    CP:  1.35D+00
 E= -2900.40843095265     Delta-E=       -0.000000029783 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40843095265     IErMin= 7 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-02 0.253D-01-0.275D-01-0.148D+00-0.507D+00 0.179D+00
 Coeff-Com:  0.148D+01
 Coeff:     -0.110D-02 0.253D-01-0.275D-01-0.148D+00-0.507D+00 0.179D+00
 Coeff:      0.148D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.48D-06 MaxDP=3.73D-04 DE=-2.98D-08 OVMax= 1.45D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.98D-01  1.17D+00  8.45D-01  1.06D+00  1.45D+00
                    CP:  2.66D+00  2.13D+00
 E= -2900.40843099856     Delta-E=       -0.000000045912 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40843099856     IErMin= 8 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.586D-03-0.360D-02 0.495D-01 0.131D+00-0.702D+00-0.794D+00
 Coeff-Com:  0.679D+00 0.164D+01
 Coeff:     -0.586D-03-0.360D-02 0.495D-01 0.131D+00-0.702D+00-0.794D+00
 Coeff:      0.679D+00 0.164D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.94D-06 MaxDP=6.33D-04 DE=-4.59D-08 OVMax= 2.37D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.73D-06    CP:  9.98D-01  1.16D+00  8.22D-01  9.50D-01  1.64D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00
 E= -2900.40843104784     Delta-E=       -0.000000049274 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40843104784     IErMin= 9 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 8.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-03-0.184D-01 0.454D-01 0.168D+00-0.809D-01-0.601D+00
 Coeff-Com: -0.583D+00 0.101D+01 0.106D+01
 Coeff:      0.347D-03-0.184D-01 0.454D-01 0.168D+00-0.809D-01-0.601D+00
 Coeff:     -0.583D+00 0.101D+01 0.106D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.92D-06 MaxDP=4.89D-04 DE=-4.93D-08 OVMax= 1.85D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.00D-06    CP:  9.98D-01  1.16D+00  8.02D-01  8.47D-01  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2900.40843106434     Delta-E=       -0.000000016504 Rises=F Damp=F
 DIIS: error= 3.87D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40843106434     IErMin=10 ErrMin= 3.87D-07
 ErrMax= 3.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-10 BMatP= 3.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-03-0.916D-02 0.137D-01 0.619D-01 0.102D+00-0.157D+00
 Coeff-Com: -0.426D+00 0.167D+00 0.568D+00 0.679D+00
 Coeff:      0.309D-03-0.916D-02 0.137D-01 0.619D-01 0.102D+00-0.157D+00
 Coeff:     -0.426D+00 0.167D+00 0.568D+00 0.679D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.00D-04 DE=-1.65D-08 OVMax= 4.39D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  9.98D-01  1.16D+00  8.01D-01  8.26D-01  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.13D+00
 E= -2900.40843106553     Delta-E=       -0.000000001187 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40843106553     IErMin=11 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 8.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04 0.894D-03-0.445D-02-0.139D-01 0.426D-01 0.589D-01
 Coeff-Com: -0.505D-03-0.143D+00-0.228D-01 0.157D+00 0.925D+00
 Coeff:      0.182D-04 0.894D-03-0.445D-02-0.139D-01 0.426D-01 0.589D-01
 Coeff:     -0.505D-03-0.143D+00-0.228D-01 0.157D+00 0.925D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=2.64D-05 DE=-1.19D-09 OVMax= 1.29D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  9.98D-01  1.16D+00  7.99D-01  8.27D-01  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.19D+00
                    CP:  1.22D+00
 E= -2900.40843106560     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.88D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40843106560     IErMin=12 ErrMin= 2.88D-07
 ErrMax= 2.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.527D-04 0.199D-02-0.383D-02-0.157D-01-0.596D-02 0.461D-01
 Coeff-Com:  0.811D-01-0.773D-01-0.110D+00-0.770D-01 0.268D+00 0.893D+00
 Coeff:     -0.527D-04 0.199D-02-0.383D-02-0.157D-01-0.596D-02 0.461D-01
 Coeff:      0.811D-01-0.773D-01-0.110D+00-0.770D-01 0.268D+00 0.893D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.17D-05 DE=-7.09D-11 OVMax= 6.63D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.00D-08    CP:  9.98D-01  1.16D+00  7.99D-01  8.29D-01  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.20D+00
                    CP:  1.35D+00  1.67D+00
 E= -2900.40843106575     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 2.66D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40843106575     IErMin=13 ErrMin= 2.66D-07
 ErrMax= 2.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-11 BMatP= 6.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.191D-02 0.610D-02 0.213D-01-0.341D-01-0.805D-01
 Coeff-Com: -0.406D-01 0.165D+00 0.866D-01-0.952D-01-0.986D+00-0.448D+00
 Coeff-Com:  0.241D+01
 Coeff:      0.137D-04-0.191D-02 0.610D-02 0.213D-01-0.341D-01-0.805D-01
 Coeff:     -0.406D-01 0.165D+00 0.866D-01-0.952D-01-0.986D+00-0.448D+00
 Coeff:      0.241D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.54D-07 MaxDP=4.27D-05 DE=-1.52D-10 OVMax= 1.85D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  9.98D-01  1.16D+00  7.99D-01  8.39D-01  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  1.19D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00
 E= -2900.40843106604     Delta-E=       -0.000000000295 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40843106604     IErMin=14 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 4.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-04-0.184D-02 0.352D-02 0.145D-01 0.298D-02-0.389D-01
 Coeff-Com: -0.772D-01 0.750D-01 0.981D-01 0.776D-01-0.268D+00-0.832D+00
 Coeff-Com:  0.505D-01 0.190D+01
 Coeff:      0.470D-04-0.184D-02 0.352D-02 0.145D-01 0.298D-02-0.389D-01
 Coeff:     -0.772D-01 0.750D-01 0.981D-01 0.776D-01-0.268D+00-0.832D+00
 Coeff:      0.505D-01 0.190D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=5.46D-05 DE=-2.95D-10 OVMax= 2.40D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  9.98D-01  1.16D+00  7.99D-01  8.51D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.18D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40843106609     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 9.88D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40843106609     IErMin=15 ErrMin= 9.88D-08
 ErrMax= 9.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 2.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-04 0.178D-03-0.155D-02-0.443D-02 0.178D-01 0.276D-01
 Coeff-Com: -0.186D-01-0.462D-01-0.686D-02 0.920D-01 0.378D+00-0.146D+00
 Coeff-Com: -0.119D+01 0.849D+00 0.105D+01
 Coeff:      0.131D-04 0.178D-03-0.155D-02-0.443D-02 0.178D-01 0.276D-01
 Coeff:     -0.186D-01-0.462D-01-0.686D-02 0.920D-01 0.378D+00-0.146D+00
 Coeff:     -0.119D+01 0.849D+00 0.105D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=3.61D-05 DE=-4.64D-11 OVMax= 1.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  9.98D-01  1.16D+00  7.99D-01  8.59D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00  1.18D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
 E= -2900.40843106617     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.95D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40843106617     IErMin=16 ErrMin= 3.95D-08
 ErrMax= 3.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.931D-05 0.715D-03-0.196D-02-0.705D-02 0.775D-02 0.282D-01
 Coeff-Com:  0.144D-01-0.459D-01-0.392D-01 0.228D-01 0.277D+00 0.203D+00
 Coeff-Com: -0.607D+00-0.215D+00 0.516D+00 0.846D+00
 Coeff:     -0.931D-05 0.715D-03-0.196D-02-0.705D-02 0.775D-02 0.282D-01
 Coeff:      0.144D-01-0.459D-01-0.392D-01 0.228D-01 0.277D+00 0.203D+00
 Coeff:     -0.607D+00-0.215D+00 0.516D+00 0.846D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.52D-05 DE=-7.55D-11 OVMax= 5.19D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  9.98D-01  1.16D+00  7.99D-01  8.62D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.18D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.40D+00
 E= -2900.40843106629     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40843106629     IErMin=17 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-13 BMatP= 2.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-05 0.164D-03-0.296D-03-0.122D-02-0.728D-03 0.355D-02
 Coeff-Com:  0.616D-02-0.431D-02-0.102D-01-0.766D-02 0.167D-01 0.743D-01
 Coeff-Com:  0.246D-01-0.189D+00-0.255D-01 0.225D+00 0.889D+00
 Coeff:     -0.444D-05 0.164D-03-0.296D-03-0.122D-02-0.728D-03 0.355D-02
 Coeff:      0.616D-02-0.431D-02-0.102D-01-0.766D-02 0.167D-01 0.743D-01
 Coeff:      0.246D-01-0.189D+00-0.255D-01 0.225D+00 0.889D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=2.65D-06 DE=-1.27D-10 OVMax= 8.84D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.37D-09    CP:  9.98D-01  1.16D+00  7.99D-01  8.63D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.18D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.48D+00  1.20D+00
 E= -2900.40843106642     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40843106642     IErMin=18 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 4.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.189D-03 0.565D-03 0.199D-02-0.297D-02-0.823D-02
 Coeff-Com: -0.318D-02 0.147D-01 0.950D-02-0.994D-02-0.901D-01-0.463D-01
 Coeff-Com:  0.218D+00 0.111D-01-0.187D+00-0.218D+00 0.301D+00 0.101D+01
 Coeff:      0.165D-05-0.189D-03 0.565D-03 0.199D-02-0.297D-02-0.823D-02
 Coeff:     -0.318D-02 0.147D-01 0.950D-02-0.994D-02-0.901D-01-0.463D-01
 Coeff:      0.218D+00 0.111D-01-0.187D+00-0.218D+00 0.301D+00 0.101D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.98D-09 MaxDP=1.24D-06 DE=-1.25D-10 OVMax= 3.92D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.51D-09    CP:  9.98D-01  1.16D+00  7.99D-01  8.63D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.18D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.51D+00  1.42D+00  1.38D+00
 E= -2900.40843106629     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 9.01D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.40843106642     IErMin=19 ErrMin= 9.01D-09
 ErrMax= 9.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-14 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05-0.753D-04 0.175D-03 0.662D-03-0.317D-03-0.226D-02
 Coeff-Com: -0.219D-02 0.358D-02 0.422D-02 0.561D-03-0.199D-01-0.266D-01
 Coeff-Com:  0.308D-01 0.509D-01-0.251D-01-0.978D-01-0.176D+00 0.175D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.144D-05-0.753D-04 0.175D-03 0.662D-03-0.317D-03-0.226D-02
 Coeff:     -0.219D-02 0.358D-02 0.422D-02 0.561D-03-0.199D-01-0.266D-01
 Coeff:      0.308D-01 0.509D-01-0.251D-01-0.978D-01-0.176D+00 0.175D+00
 Coeff:      0.108D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.48D-09 MaxDP=5.30D-07 DE= 1.29D-10 OVMax= 3.32D-07

 Error on total polarization charges =  0.01487
 SCF Done:  E(UBHandHLYP) =  -2900.40843107     A.U. after   19 cycles
            NFock= 19  Conv=0.45D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890817675497D+03 PE=-1.074884304113D+04 EE= 3.016790305689D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon May 17 12:10:54 2021, MaxMem=  4294967296 cpu:      3959.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.17026950D+03


 **** Warning!!: The largest beta MO coefficient is  0.16957882D+03

 Leave Link  801 at Mon May 17 12:10:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon May 17 12:10:54 2021, MaxMem=  4294967296 cpu:        10.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon May 17 12:10:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon May 17 12:18:08 2021, MaxMem=  4294967296 cpu:      6896.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D+02 1.93D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.17D+01 7.05D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-01 6.17D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.03D-03 4.43D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.28D-05 4.88D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.74D-07 3.06D-05.
     97 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 1.91D-09 2.51D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.55D-11 1.79D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D-13 2.28D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.70D-15 3.31D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.98D-15 4.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon May 17 12:48:57 2021, MaxMem=  4294967296 cpu:     29564.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Mon May 17 12:49:10 2021, MaxMem=  4294967296 cpu:       204.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 17 12:49:10 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon May 17 12:54:21 2021, MaxMem=  4294967296 cpu:      4968.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.79468189D+00 6.13043636D+00 2.60234345D-01
 Polarizability= 1.99248744D+02-2.17182588D+00 1.63454532D+02
                 2.60071162D+00 5.95436762D+00 1.65244862D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006428    0.000030580    0.000027996
      2        6          -0.000006561   -0.000021116   -0.000001861
      3        6           0.000000912   -0.000065462   -0.000010765
      4        1           0.000001613    0.000003755    0.000021168
      5        1          -0.000005246   -0.000001788   -0.000024098
      6        1           0.000016010    0.000007079   -0.000001941
      7        7          -0.000007384   -0.000001652    0.000024559
      8        1           0.000019910   -0.000021638   -0.000023728
      9        1           0.000011908   -0.000004419    0.000001421
     10        1          -0.000001130   -0.000007834   -0.000007735
     11        8          -0.000008445    0.000011485    0.000026929
     12        1          -0.000012616    0.000021299   -0.000018747
     13        8          -0.000010495    0.000023161   -0.000038174
     14       29          -0.000062649   -0.000068002    0.000057501
     15       17           0.000014194   -0.000006343   -0.000013575
     16        6          -0.000008799   -0.000006238    0.000019972
     17        6          -0.000009208    0.000011000    0.000017062
     18        6           0.000009656    0.000010902   -0.000013951
     19        1           0.000008751   -0.000001271   -0.000013489
     20        1           0.000007093    0.000005225   -0.000004405
     21        1           0.000001579    0.000007905    0.000004093
     22        7           0.000020386    0.000021661   -0.000054268
     23        1           0.000005629    0.000008343    0.000013015
     24        1          -0.000002733    0.000005079    0.000011537
     25        1           0.000004036   -0.000006291    0.000007679
     26        8          -0.000009400   -0.000001655    0.000001824
     27        1          -0.000002312    0.000021971   -0.000009714
     28        8           0.000001814    0.000040560   -0.000011408
     29        8          -0.000003120    0.000008654   -0.000003912
     30        8           0.000018946   -0.000005235    0.000003301
     31        1          -0.000009067   -0.000008974   -0.000000526
     32        1           0.000004288   -0.000007556    0.000007527
     33        1           0.000006262    0.000007542    0.000006771
     34        1          -0.000000256   -0.000010727   -0.000000058
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068002 RMS     0.000018900
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon May 17 12:54:21 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000058774 RMS     0.000016156
 Search for a local minimum.
 Step number   4 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16156D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.52D-05 DEPred=-3.18D-06 R= 4.80D+00
 TightC=F SS=  1.41D+00  RLast= 5.16D-02 DXNew= 4.2426D-01 1.5492D-01
 Trust test= 4.80D+00 RLast= 5.16D-02 DXMaxT set to 2.52D-01
 ITU=  1 -1  1  0
     Eigenvalues ---    0.00014   0.00022   0.00048   0.00081   0.00117
     Eigenvalues ---    0.00192   0.00244   0.00282   0.00307   0.00314
     Eigenvalues ---    0.00344   0.00373   0.00395   0.00438   0.00484
     Eigenvalues ---    0.00694   0.00913   0.00973   0.01035   0.01170
     Eigenvalues ---    0.01343   0.01384   0.01565   0.01948   0.01983
     Eigenvalues ---    0.02310   0.02738   0.02795   0.02909   0.02967
     Eigenvalues ---    0.03383   0.03585   0.03914   0.04040   0.04097
     Eigenvalues ---    0.04262   0.04597   0.04740   0.04783   0.04824
     Eigenvalues ---    0.04861   0.04969   0.05017   0.05456   0.05585
     Eigenvalues ---    0.05931   0.06413   0.06961   0.07519   0.07951
     Eigenvalues ---    0.08499   0.10601   0.11974   0.12643   0.12998
     Eigenvalues ---    0.13351   0.13816   0.15785   0.16121   0.16226
     Eigenvalues ---    0.16880   0.17420   0.17717   0.20610   0.20785
     Eigenvalues ---    0.23162   0.23884   0.25076   0.29437   0.30004
     Eigenvalues ---    0.31242   0.31303   0.33579   0.33880   0.35907
     Eigenvalues ---    0.35992   0.36097   0.36117   0.36242   0.36591
     Eigenvalues ---    0.36916   0.37162   0.41672   0.45584   0.46537
     Eigenvalues ---    0.47983   0.50420   0.51038   0.52456   0.55221
     Eigenvalues ---    0.55915   0.57268   0.57979   0.58142   0.79424
     Eigenvalues ---    0.81843
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-4.16395747D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  3.94D-05 SmlDif=  1.00D-05
 RMS Error=  0.1940779333D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.08512    0.39881    0.38088    0.13518
 Iteration  1 RMS(Cart)=  0.00190050 RMS(Int)=  0.00000791
 Iteration  2 RMS(Cart)=  0.00000218 RMS(Int)=  0.00000777
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000777
 ITry= 1 IFail=0 DXMaxC= 7.39D-03 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86769  -0.00005  -0.00007   0.00005  -0.00004   2.86765
    R2        2.46306  -0.00003  -0.00003   0.00005   0.00001   2.46308
    R3        2.30378   0.00002   0.00004  -0.00006  -0.00002   2.30375
    R4        2.88011  -0.00002  -0.00003   0.00001  -0.00002   2.88009
    R5        2.77517   0.00001  -0.00001   0.00002   0.00000   2.77517
    R6        2.05688   0.00001   0.00003  -0.00001   0.00002   2.05690
    R7        2.04918   0.00002   0.00006  -0.00004   0.00002   2.04920
    R8        2.05158   0.00002   0.00001   0.00001   0.00001   2.05160
    R9        2.05197   0.00001   0.00002  -0.00002   0.00000   2.05197
   R10        1.92185  -0.00001   0.00000   0.00002   0.00001   1.92186
   R11        1.90733  -0.00001  -0.00003   0.00002   0.00000   1.90733
   R12        3.84146   0.00001  -0.00013  -0.00022  -0.00033   3.84113
   R13        3.85401  -0.00001   0.00043  -0.00073  -0.00032   3.85370
   R14        1.81311  -0.00001   0.00000   0.00000  -0.00001   1.81310
   R15        3.84021   0.00001   0.00011   0.00073   0.00085   3.84105
   R16        4.65259   0.00000   0.00058  -0.00101  -0.00043   4.65216
   R17        3.84148   0.00001   0.00022   0.00010   0.00033   3.84181
   R18        3.81054   0.00000  -0.00054  -0.00002  -0.00056   3.80998
   R19        2.85115  -0.00003  -0.00003   0.00002  -0.00001   2.85114
   R20        2.45702   0.00001  -0.00001   0.00000  -0.00001   2.45701
   R21        2.31086  -0.00002   0.00002  -0.00001   0.00001   2.31088
   R22        2.87885  -0.00001   0.00003  -0.00001   0.00003   2.87887
   R23        2.77477   0.00000  -0.00003   0.00002  -0.00001   2.77477
   R24        2.05665   0.00000  -0.00001   0.00001  -0.00001   2.05664
   R25        2.05276   0.00001  -0.00001   0.00001   0.00000   2.05276
   R26        2.04947  -0.00001   0.00000   0.00000   0.00000   2.04947
   R27        2.04742   0.00000   0.00001  -0.00001   0.00000   2.04742
   R28        1.91767   0.00001  -0.00004   0.00001  -0.00002   1.91765
   R29        1.92143   0.00001  -0.00001  -0.00001  -0.00003   1.92140
   R30        3.94524   0.00001   0.00109  -0.00049   0.00060   3.94584
   R31        3.70298   0.00000  -0.00107   0.00132   0.00025   3.70322
   R32        1.82092   0.00000   0.00001  -0.00001   0.00000   1.82093
   R33        1.82313   0.00000  -0.00004   0.00002  -0.00002   1.82311
   R34        1.80453   0.00000  -0.00001   0.00000   0.00000   1.80453
   R35        1.80732   0.00000   0.00000  -0.00001   0.00000   1.80731
   R36        1.80753   0.00000   0.00001  -0.00001   0.00000   1.80754
    A1        2.09300  -0.00004   0.00004  -0.00004   0.00000   2.09300
    A2        2.12067   0.00002  -0.00005   0.00001  -0.00004   2.12063
    A3        2.06881   0.00001   0.00001   0.00003   0.00004   2.06885
    A4        1.99361  -0.00002   0.00023  -0.00015   0.00008   1.99369
    A5        1.87589  -0.00001  -0.00015   0.00009  -0.00005   1.87584
    A6        1.82600   0.00001  -0.00008   0.00002  -0.00006   1.82593
    A7        1.97238   0.00001   0.00003  -0.00009  -0.00006   1.97232
    A8        1.90709   0.00000  -0.00003   0.00011   0.00008   1.90717
    A9        1.88022   0.00002  -0.00002   0.00003   0.00001   1.88023
   A10        1.89829   0.00000   0.00002  -0.00001   0.00001   1.89830
   A11        1.94481  -0.00003  -0.00010   0.00003  -0.00007   1.94474
   A12        1.95611   0.00003   0.00021  -0.00008   0.00013   1.95625
   A13        1.89763   0.00001   0.00005  -0.00006  -0.00001   1.89762
   A14        1.86422  -0.00001  -0.00006   0.00004  -0.00002   1.86420
   A15        1.90025  -0.00001  -0.00012   0.00007  -0.00005   1.90020
   A16        1.94539  -0.00003   0.00021  -0.00030  -0.00011   1.94528
   A17        1.91542   0.00002  -0.00012   0.00011  -0.00001   1.91540
   A18        1.94988   0.00000  -0.00010   0.00005  -0.00004   1.94985
   A19        1.86057   0.00001   0.00001   0.00005   0.00007   1.86064
   A20        1.85804   0.00001   0.00031  -0.00019   0.00011   1.85815
   A21        1.93200  -0.00001  -0.00029   0.00027  -0.00002   1.93198
   A22        2.65602   0.00001  -0.00089   0.00141   0.00055   2.65657
   A23        1.98515   0.00000  -0.00003   0.00005   0.00002   1.98517
   A24        2.00255  -0.00002  -0.00008  -0.00016  -0.00022   2.00233
   A25        1.41143  -0.00001  -0.00007  -0.00006  -0.00014   1.41130
   A26        1.73368   0.00000  -0.00176   0.00075  -0.00102   1.73266
   A27        1.70255   0.00000   0.00075  -0.00064   0.00011   1.70266
   A28        2.79584  -0.00001   0.00172  -0.00040   0.00133   2.79717
   A29        1.74162   0.00001   0.00069   0.00024   0.00092   1.74254
   A30        2.70389  -0.00006  -0.00045  -0.00155  -0.00199   2.70190
   A31        1.59311  -0.00001  -0.00009  -0.00001  -0.00011   1.59300
   A32        1.83506   0.00005  -0.00023   0.00133   0.00110   1.83616
   A33        1.74387   0.00001  -0.00007  -0.00032  -0.00039   1.74348
   A34        1.42915  -0.00001   0.00007  -0.00001   0.00006   1.42922
   A35        2.00859   0.00000   0.00002  -0.00002   0.00000   2.00859
   A36        2.13979  -0.00001   0.00000   0.00002   0.00003   2.13982
   A37        2.13443   0.00000  -0.00003   0.00000  -0.00003   2.13440
   A38        1.96667  -0.00005  -0.00012  -0.00004  -0.00015   1.96652
   A39        1.88682   0.00001   0.00005  -0.00002   0.00004   1.88685
   A40        1.83167   0.00001   0.00010  -0.00002   0.00007   1.83175
   A41        1.98024   0.00003   0.00010  -0.00008   0.00001   1.98025
   A42        1.90368   0.00002  -0.00005   0.00006   0.00001   1.90369
   A43        1.88743  -0.00002  -0.00008   0.00011   0.00003   1.88746
   A44        1.93718  -0.00002  -0.00003   0.00003   0.00000   1.93718
   A45        1.90340   0.00001   0.00004  -0.00002   0.00002   1.90342
   A46        1.93181   0.00000   0.00000  -0.00002  -0.00002   1.93179
   A47        1.89815   0.00001   0.00003  -0.00001   0.00001   1.89816
   A48        1.89732   0.00000  -0.00005   0.00004  -0.00001   1.89731
   A49        1.89522   0.00000   0.00001  -0.00001   0.00000   1.89522
   A50        1.95447  -0.00001  -0.00013   0.00009  -0.00005   1.95441
   A51        1.86464   0.00000  -0.00026   0.00034   0.00011   1.86475
   A52        1.90145   0.00002   0.00031  -0.00051  -0.00020   1.90125
   A53        1.94529   0.00002   0.00021  -0.00007   0.00012   1.94541
   A54        1.91083  -0.00001  -0.00014   0.00007  -0.00007   1.91076
   A55        1.88515  -0.00002   0.00002   0.00007   0.00008   1.88524
   A56        2.64435   0.00001  -0.00153   0.00094  -0.00053   2.64382
   A57        2.66699   0.00002  -0.00053  -0.00085  -0.00138   2.66560
   A58        1.93554   0.00000   0.00000   0.00002   0.00002   1.93555
   A59        1.99386   0.00001   0.00007   0.00007   0.00014   1.99400
   A60        1.65242   0.00001   0.00121  -0.00057   0.00065   1.65307
   A61        2.18443   0.00000   0.00327  -0.00267   0.00060   2.18503
   A62        1.86248   0.00000  -0.00001   0.00000   0.00000   1.86248
   A63        1.39106   0.00000   0.00112  -0.00110   0.00004   1.39109
   A64        2.05662   0.00001   0.00022  -0.00018   0.00004   2.05666
   A65        2.05188   0.00000  -0.00082   0.00080  -0.00004   2.05184
   A66        2.05574   0.00000  -0.00055   0.00038  -0.00018   2.05556
   A67        2.04325   0.00000   0.00023  -0.00009   0.00015   2.04340
   A68        1.84770   0.00000  -0.00004   0.00004  -0.00001   1.84770
    D1        0.74089  -0.00002  -0.00119   0.00055  -0.00065   0.74024
    D2        2.94408  -0.00003  -0.00111   0.00039  -0.00071   2.94337
    D3       -1.34355  -0.00001  -0.00123   0.00048  -0.00075  -1.34430
    D4       -2.44180   0.00000  -0.00138   0.00063  -0.00075  -2.44255
    D5       -0.23861  -0.00002  -0.00130   0.00048  -0.00082  -0.23942
    D6        1.75695   0.00001  -0.00142   0.00057  -0.00085   1.75609
    D7       -0.05028  -0.00002   0.00024  -0.00046  -0.00022  -0.05050
    D8        3.13120  -0.00003   0.00043  -0.00054  -0.00012   3.13108
    D9       -0.00074   0.00001   0.00069  -0.00078  -0.00008  -0.00082
   D10        3.10031   0.00002   0.00051  -0.00069  -0.00018   3.10013
   D11        3.10648  -0.00001  -0.00062   0.00053  -0.00009   3.10639
   D12        1.01487  -0.00001  -0.00063   0.00059  -0.00004   1.01483
   D13       -1.11954   0.00000  -0.00056   0.00053  -0.00002  -1.11956
   D14        0.95459   0.00001  -0.00063   0.00060  -0.00003   0.95456
   D15       -1.13702   0.00001  -0.00065   0.00066   0.00002  -1.13700
   D16        3.01176   0.00002  -0.00057   0.00060   0.00003   3.01179
   D17       -1.13855  -0.00002  -0.00060   0.00054  -0.00006  -1.13861
   D18        3.05303  -0.00002  -0.00062   0.00060  -0.00002   3.05301
   D19        0.91862  -0.00001  -0.00054   0.00054   0.00000   0.91862
   D20       -1.72706   0.00003   0.00077   0.00052   0.00129  -1.72577
   D21        2.49906   0.00002   0.00070   0.00057   0.00127   2.50034
   D22        0.34929   0.00001   0.00123   0.00011   0.00134   0.35063
   D23        0.48863   0.00000   0.00098   0.00033   0.00131   0.48994
   D24       -1.56843  -0.00001   0.00091   0.00039   0.00130  -1.56713
   D25        2.56499  -0.00002   0.00144  -0.00008   0.00136   2.56635
   D26        2.59711   0.00001   0.00094   0.00044   0.00138   2.59850
   D27        0.54005   0.00000   0.00087   0.00049   0.00137   0.54142
   D28       -1.60972   0.00000   0.00140   0.00003   0.00143  -1.60829
   D29        2.73102  -0.00002  -0.00081  -0.00156  -0.00236   2.72866
   D30       -1.46235  -0.00001  -0.00083  -0.00156  -0.00239  -1.46474
   D31        0.60071  -0.00001  -0.00101  -0.00132  -0.00232   0.59838
   D32       -0.29135  -0.00001  -0.00078  -0.00033  -0.00111  -0.29246
   D33        1.42807   0.00001   0.00015  -0.00020  -0.00005   1.42802
   D34       -2.99135   0.00005  -0.00026   0.00118   0.00091  -2.99044
   D35       -1.47288   0.00003   0.00203  -0.00063   0.00140  -1.47148
   D36        1.83612  -0.00004  -0.00039  -0.00080  -0.00119   1.83493
   D37       -2.72765  -0.00003   0.00055  -0.00067  -0.00013  -2.72778
   D38       -0.86389   0.00002   0.00014   0.00071   0.00083  -0.86306
   D39        0.65458  -0.00001   0.00243  -0.00110   0.00132   0.65590
   D40       -2.43167  -0.00003  -0.00035  -0.00071  -0.00105  -2.43272
   D41       -0.71226  -0.00001   0.00059  -0.00058   0.00001  -0.71225
   D42        1.15151   0.00003   0.00018   0.00080   0.00097   1.15248
   D43        2.66998   0.00001   0.00247  -0.00101   0.00146   2.67144
   D44       -0.06431   0.00000  -0.00006   0.00206   0.00202  -0.06229
   D45        1.96191   0.00000  -0.00010   0.00193   0.00184   1.96375
   D46       -2.07617   0.00000  -0.00084   0.00267   0.00184  -2.07433
   D47        0.16660   0.00000   0.00007   0.00061   0.00068   0.16727
   D48       -1.54360   0.00000   0.00198  -0.00011   0.00187  -1.54173
   D49        1.70786  -0.00001   0.00179  -0.00070   0.00110   1.70896
   D50        2.98918  -0.00001   0.00203   0.00021   0.00224   2.99142
   D51        2.96140   0.00000   0.00158  -0.00108   0.00051   2.96191
   D52        0.82693  -0.00001   0.00158  -0.00127   0.00031   0.82724
   D53       -1.20551  -0.00001   0.00154  -0.00129   0.00025  -1.20526
   D54        1.48523   0.00001   0.00013   0.00033   0.00045   1.48568
   D55       -0.64925   0.00000   0.00012   0.00014   0.00025  -0.64899
   D56       -2.68169   0.00001   0.00008   0.00012   0.00020  -2.68149
   D57       -1.54419   0.00000  -0.00009  -0.00023  -0.00032  -1.54452
   D58        2.60452  -0.00001  -0.00009  -0.00043  -0.00052   2.60400
   D59        0.57208   0.00000  -0.00014  -0.00044  -0.00058   0.57150
   D60        0.16870   0.00001  -0.00012  -0.00071  -0.00083   0.16788
   D61       -1.96577  -0.00001  -0.00012  -0.00091  -0.00102  -1.96679
   D62        2.28497   0.00000  -0.00016  -0.00092  -0.00108   2.28389
   D63       -1.67069   0.00000  -0.00254   0.00261   0.00006  -1.67063
   D64       -2.82297   0.00003   0.00009   0.00235   0.00244  -2.82054
   D65        1.71197   0.00002  -0.00058   0.00213   0.00154   1.71351
   D66       -0.10419  -0.00002  -0.00037   0.00074   0.00037  -0.10382
   D67       -0.84293   0.00001  -0.00073  -0.00010  -0.00082  -0.84375
   D68       -3.04553  -0.00001  -0.00081   0.00005  -0.00076  -3.04629
   D69        1.22640   0.00001  -0.00078  -0.00006  -0.00084   1.22556
   D70        2.32744  -0.00001  -0.00078  -0.00014  -0.00091   2.32653
   D71        0.12484  -0.00002  -0.00085   0.00001  -0.00084   0.12399
   D72       -1.88642  -0.00001  -0.00083  -0.00010  -0.00093  -1.88735
   D73       -3.09712  -0.00002  -0.00029   0.00016  -0.00013  -3.09725
   D74        0.01579   0.00000  -0.00024   0.00021  -0.00004   0.01575
   D75        0.01481   0.00003   0.00081  -0.00062   0.00018   0.01499
   D76       -3.09596   0.00001   0.00075  -0.00066   0.00009  -3.09587
   D77       -1.08867   0.00001  -0.00036   0.00038   0.00001  -1.08866
   D78        3.10368   0.00000  -0.00040   0.00039  -0.00002   3.10367
   D79        1.01976   0.00000  -0.00044   0.00043  -0.00001   1.01974
   D80        1.06277   0.00001  -0.00031   0.00026  -0.00005   1.06271
   D81       -1.02807   0.00000  -0.00035   0.00027  -0.00008  -1.02814
   D82       -3.11199   0.00000  -0.00039   0.00031  -0.00008  -3.11207
   D83       -3.11538   0.00001  -0.00039   0.00039   0.00000  -3.11538
   D84        1.07697   0.00001  -0.00043   0.00040  -0.00003   1.07694
   D85       -1.00695   0.00000  -0.00047   0.00044  -0.00003  -1.00698
   D86       -0.19511   0.00000   0.00048   0.00060   0.00107  -0.19403
   D87        1.89267   0.00000   0.00021   0.00104   0.00127   1.89394
   D88       -2.30596  -0.00001   0.00027   0.00113   0.00141  -2.30455
   D89       -2.38974   0.00004   0.00053   0.00071   0.00124  -2.38851
   D90       -0.30197   0.00004   0.00025   0.00116   0.00143  -0.30054
   D91        1.78259   0.00002   0.00032   0.00125   0.00157   1.78416
   D92        1.77925   0.00001   0.00059   0.00061   0.00119   1.78045
   D93       -2.41616   0.00001   0.00031   0.00106   0.00139  -2.41477
   D94       -0.33160   0.00000   0.00038   0.00115   0.00153  -0.33007
   D95       -0.49050  -0.00001  -0.00445   0.00388  -0.00057  -0.49108
   D96       -2.63072   0.00000  -0.00425   0.00359  -0.00066  -2.63138
   D97        1.55274   0.00001  -0.00421   0.00351  -0.00071   1.55203
   D98       -0.93051  -0.00001  -0.00275   0.00097  -0.00178  -0.93229
   D99        1.21219  -0.00001  -0.00281   0.00079  -0.00201   1.21017
   D100      -2.94979  -0.00001  -0.00262   0.00079  -0.00185  -2.95164
   D101      -0.01939   0.00001   0.00426  -0.00406   0.00022  -0.01917
   D102      -2.04655   0.00001   0.00348  -0.00332   0.00017  -2.04639
   D103       2.00180   0.00001   0.00389  -0.00369   0.00020   2.00200
   D104       0.66680  -0.00001   0.00271   0.00023   0.00295   0.66975
   D105       2.66064   0.00000   0.00504  -0.00131   0.00372   2.66436
   D106       2.24953   0.00001   0.00415  -0.00320   0.00096   2.25049
         Item               Value     Threshold  Converged?
 Maximum Force            0.000059     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.007394     0.001800     NO 
 RMS     Displacement     0.001901     0.001200     NO 
 Predicted change in Energy=-8.311523D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon May 17 12:54:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.704966   -0.376405   -0.959781
      2          6           0        2.880435    0.254518    0.409140
      3          6           0        3.914826    1.372909    0.454464
      4          1           0        3.942525    1.781967    1.458357
      5          1           0        3.667766    2.169994   -0.239994
      6          1           0        4.915319    1.012830    0.234360
      7          7           0        1.553441    0.680964    0.871619
      8          1           0        3.207325   -0.563326    1.048693
      9          1           0        1.405024    1.674210    0.711201
     10          1           0        1.476155    0.534858    1.867310
     11          8           0        3.749921   -0.640285   -1.692787
     12          1           0        4.578700   -0.359612   -1.299225
     13          8           0        1.604092   -0.686094   -1.382109
     14         29           0        0.065119   -0.290576   -0.114598
     15         17           0        0.034983   -2.385936    1.177341
     16          6           0       -2.408312   -0.309874   -1.325841
     17          6           0       -2.742189    0.511034   -0.104779
     18          6           0       -3.554121    1.756184   -0.438281
     19          1           0       -2.993289    2.424741   -1.085186
     20          1           0       -3.793329    2.279669    0.480930
     21          1           0       -4.479510    1.488203   -0.933960
     22          7           0       -1.490554    0.802261    0.605593
     23          1           0       -3.341681   -0.147422    0.520917
     24          1           0       -1.230680    1.778987    0.514811
     25          1           0       -1.606873    0.598441    1.594901
     26          8           0       -3.410345   -0.551865   -2.118225
     27          1           0       -3.139065   -1.111181   -2.854489
     28          8           0       -1.285491   -0.743773   -1.541255
     29          8           0       -1.847028   -0.628332    3.104083
     30          8           0        0.201321    3.296314    0.430887
     31          1           0       -1.255400   -1.304099    2.751867
     32          1           0        0.184334    3.963548    1.115863
     33          1           0        0.284259    3.771535   -0.395063
     34          1           0       -1.567038   -0.458719    4.001134
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517497   0.000000
     3  C    2.554202   1.524079   0.000000
     4  H    3.469512   2.135883   1.084388   0.000000
     5  H    2.815888   2.170326   1.085659   1.763648   0.000000
     6  H    2.870820   2.178609   1.085858   1.742432   1.766473
     7  N    2.407917   1.468556   2.495785   2.695216   2.814829
     8  H    2.078767   1.088465   2.145384   2.491735   3.056756
     9  H    2.947380   2.069687   2.540827   2.647407   2.504111
    10  H    3.214471   2.043736   2.940337   2.793834   3.452182
    11  O    1.303404   2.444335   2.948021   3.979210   3.164652
    12  H    1.904307   2.485915   2.552995   3.548992   2.889754
    13  O    1.219094   2.392148   3.598886   4.430332   3.704108
    14  Cu   2.773173   2.915035   4.232169   4.669464   4.364538
    15  Cl   3.966650   3.957111   5.450197   5.720076   5.996870
    16  C    5.126796   5.594599   6.781100   7.242975   6.651882
    17  C    5.584807   5.651886   6.735832   6.981695   6.622534
    18  C    6.632953   6.661579   7.531870   7.732891   7.236450
    19  H    6.350768   6.437663   7.155343   7.415409   6.719293
    20  H    7.166464   6.974634   7.761351   7.813227   7.496646
    21  H    7.422541   7.582525   8.509165   8.760146   8.205153
    22  N    4.630555   4.409554   5.437519   5.586178   5.403145
    23  H    6.229514   6.236087   7.414359   7.593484   7.421708
    24  H    4.723287   4.385936   5.161858   5.258549   4.971659
    25  H    5.105750   4.654057   5.691183   5.675844   5.801589
    26  O    6.226540   6.827279   7.998851   8.503141   7.812549
    27  H    6.187286   6.982176   8.177851   8.781791   7.995914
    28  O    4.049298   4.706969   5.958736   6.535227   5.892205
    29  O    6.107300   5.512808   6.650144   6.483585   7.030393
    30  O    4.657366   4.053474   4.182124   4.164799   3.706065
    31  H    5.506491   5.002278   6.259047   6.181860   6.727415
    32  H    5.431120   4.639539   4.589709   4.358968   4.146020
    33  H    4.835714   4.444803   4.433522   4.558119   3.746611
    34  H    6.547326   5.761176   6.781192   6.468514   7.231907
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437798   0.000000
     8  H    2.462651   2.077245   0.000000
     9  H    3.603744   1.017005   2.892880   0.000000
    10  H    3.837035   1.009317   2.207509   1.624737   0.000000
    11  O    2.793714   3.625797   2.795719   4.078552   4.384663
    12  H    2.085376   3.866207   2.726700   4.272056   4.522479
    13  O    4.057528   2.636419   2.914486   3.161109   3.473588
    14  Cu   5.034389   2.032637   3.361710   2.517473   2.569109
    15  Cl   6.021503   3.435849   3.660903   4.310347   3.329275
    16  C    7.603903   4.637465   6.102297   4.756854   5.098908
    17  C    7.681422   4.408477   6.154792   4.383855   4.656622
    18  C    8.528566   5.381369   7.301258   5.091282   5.666662
    19  H    8.141300   5.248104   7.206220   4.809934   5.680213
    20  H    8.803762   5.594323   7.577212   5.238558   5.721353
    21  H    9.479122   6.348878   8.199215   6.113011   6.650258
    22  N    6.420075   3.058005   4.912356   3.025859   3.234934
    23  H    8.343042   4.977091   6.583389   5.087805   5.048745
    24  H    6.199916   3.014017   5.046519   2.645087   3.271707
    25  H    6.675461   3.243075   4.982425   3.318092   3.095692
    26  O    8.792019   5.924374   7.336420   6.012391   6.398698
    27  H    8.884003   6.254220   7.470719   6.412588   6.804783
    28  O    6.684946   3.988906   5.189007   4.261346   4.569453
    29  O    7.527155   4.273329   5.456679   4.647949   3.731777
    30  O    5.241631   2.977000   4.930981   2.039289   3.363652
    31  H    7.055761   3.919872   4.833783   4.484696   3.409632
    32  H    5.644998   3.565034   5.443857   2.625815   3.740239
    33  H    5.427093   3.573085   5.423999   2.622729   4.124927
    34  H    7.640353   4.564004   5.614481   4.919980   3.847262
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959449   0.000000
    13  O    2.168687   2.993619   0.000000
    14  Cu   4.023772   4.666961   2.032598   0.000000
    15  Cl   5.008563   5.557404   3.449978   2.461818   0.000000
    16  C    6.177998   6.987240   4.030396   2.754150   4.067634
    17  C    6.781947   7.468611   4.685600   2.919530   4.212951
    18  C    7.788831   8.447520   5.784695   4.170479   5.713936
    19  H    7.431988   8.070530   5.558900   4.203433   6.118176
    20  H    8.375667   8.956876   6.434192   4.674231   6.075264
    21  H    8.534039   9.251974   6.476004   4.948643   6.312464
    22  N    5.901362   6.466385   3.967745   2.033000   3.580330
    23  H    7.445416   8.129599   5.326570   3.468525   4.104108
    24  H    5.960936   6.450832   4.208428   2.521575   4.403116
    25  H    6.406137   6.896025   4.563214   2.551137   3.431699
    26  O    7.173439   8.033216   5.069957   4.020155   5.108312
    27  H    7.002102   7.908704   4.984590   4.295019   5.287271
    28  O    5.038755   5.881743   2.894537   2.016156   3.439639
    29  O    7.371292   7.794313   5.660343   3.759028   3.216128
    30  O    5.709585   5.959910   4.595030   3.630687   5.733484
    31  H    6.726726   7.165203   5.064423   3.314758   2.305340
    32  H    6.465075   6.620636   5.465779   4.430103   6.351538
    33  H    5.758390   6.027114   4.752544   4.077674   6.359956
    34  H    7.792545   8.116263   6.251966   4.430740   3.775506
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508760   0.000000
    18  C    2.523735   1.523435   0.000000
    19  H    2.806819   2.164838   1.086273   0.000000
    20  H    3.447960   2.139163   1.084530   1.764605   0.000000
    21  H    2.770653   2.158862   1.083446   1.763186   1.760448
    22  N    2.410303   1.468343   2.501589   2.783772   2.738804
    23  H    2.075593   1.088325   2.142173   3.052371   2.469080
    24  H    3.022938   2.067911   2.511430   2.466532   2.611322
    25  H    3.161973   2.045848   3.044006   3.527094   2.974567
    26  O    1.300193   2.372794   2.858317   3.178253   3.862625
    27  H    1.874261   3.217140   3.772547   3.956567   4.801139
    28  O    1.222864   2.399994   3.551481   3.628230   4.418109
    29  O    4.476682   3.520833   4.598741   5.308968   4.373270
    30  O    4.785486   4.087662   4.151000   3.641930   4.122294
    31  H    4.352630   3.696712   4.982619   5.625610   4.943848
    32  H    5.562901   4.687681   4.611276   4.160508   4.365821
    33  H    4.977368   4.458085   4.335513   3.610048   4.429419
    34  H    5.395050   4.379490   5.344409   6.018238   4.984675
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.431413   0.000000
    23  H    2.467102   2.082244   0.000000
    24  H    3.569088   1.014775   2.857868   0.000000
    25  H    3.929231   1.016761   2.172398   1.643716   0.000000
    26  O    2.589880   3.597004   2.670835   4.137232   4.285209
    27  H    3.498860   4.283808   3.516141   4.831892   5.006744
    28  O    3.943638   2.653531   2.972559   3.254954   3.426412
    29  O    5.264549   2.901055   3.022914   3.588787   1.959662
    30  O    5.200217   3.018819   4.941689   2.088051   3.450075
    31  H    5.637123   3.016379   3.266130   3.809258   2.254276
    32  H    5.663969   3.613773   5.448561   2.671298   3.842114
    33  H    5.310133   3.601092   5.417074   2.663299   4.195815
    34  H    6.052120   3.622930   3.918951   4.156310   2.628523
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963592   0.000000
    28  O    2.210142   2.301153   0.000000
    29  O    5.451817   6.116133   4.680578   0.000000
    30  O    5.860938   6.432564   4.735215   5.171514   0.000000
    31  H    5.378423   5.917486   4.329638   0.964749   5.354698
    32  H    6.615889   7.249933   5.601743   5.400445   0.956389
    33  H    5.942321   6.450491   4.915880   6.012090   0.956507
    34  H    6.391636   7.063748   5.556852   0.954916   5.474855
                   31         32         33         34
    31  H    0.000000
    32  H    5.700653   0.000000
    33  H    6.167315   1.526352   0.000000
    34  H    1.540277   5.563141   6.375649   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.63D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.700709   -0.348056   -0.977442
      2          6           0        2.881285    0.257652    0.402161
      3          6           0        3.910442    1.380149    0.462628
      4          1           0        3.942152    1.770221    1.473932
      5          1           0        3.655326    2.189018   -0.215089
      6          1           0        4.911349    1.029326    0.229825
      7          7           0        1.555015    0.668595    0.880478
      8          1           0        3.216002   -0.570531    1.024120
      9          1           0        1.400779    1.663950    0.739841
     10          1           0        1.484411    0.503240    1.873652
     11          8           0        3.742533   -0.592745   -1.721480
     12          1           0        4.572271   -0.315442   -1.327550
     13          8           0        1.598854   -0.655187   -1.399079
     14         29           0        0.065585   -0.291501   -0.115227
     15         17           0        0.053449   -2.411120    1.136818
     16          6           0       -2.414935   -0.300204   -1.312010
     17          6           0       -2.745505    0.495708   -0.073622
     18          6           0       -3.565507    1.742878   -0.378610
     19          1           0       -3.011841    2.426389   -1.015991
     20          1           0       -3.801763    2.247625    0.551777
     21          1           0       -4.492526    1.479719   -0.873826
     22          7           0       -1.491077    0.779670    0.634762
     23          1           0       -3.338007   -0.177495    0.542974
     24          1           0       -1.236537    1.759231    0.561025
     25          1           0       -1.600468    0.556537    1.620687
     26          8           0       -3.420501   -0.532134   -2.102926
     27          1           0       -3.150902   -1.076014   -2.851272
     28          8           0       -1.291314   -0.724309   -1.542248
     29          8           0       -1.825567   -0.699835    3.107675
     30          8           0        0.187491    3.285032    0.497504
     31          1           0       -1.232758   -1.365826    2.739199
     32          1           0        0.171341    3.939056    1.195123
     33          1           0        0.263151    3.776246   -0.319741
     34          1           0       -1.541041   -0.545872    4.006121
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4811567      0.2607849      0.2525819
 Leave Link  202 at Mon May 17 12:54:21 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1940.8598345431 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2681
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.67D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.49%
 GePol: Cavity surface area                          =    349.257 Ang**2
 GePol: Cavity volume                                =    361.262 Ang**3
 Leave Link  301 at Mon May 17 12:54:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.32D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.97D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon May 17 12:54:22 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon May 17 12:54:22 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7125.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000881   -0.000006    0.000137 Ang=  -0.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Mon May 17 12:54:23 2021, MaxMem=  4294967296 cpu:        12.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21563283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2677.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.56D-15 for   2679    702.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2677.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.18D-11 for   2664   2455.
 E= -2900.40842271736    
 DIIS: error= 8.21D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40842271736     IErMin= 1 ErrMin= 8.21D-05
 ErrMax= 8.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 4.57D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=8.92D-03              OVMax= 5.97D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.00D+00
 E= -2900.40843312149     Delta-E=       -0.000010404129 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40843312149     IErMin= 2 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 4.57D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.655D-01 0.107D+01
 Coeff:     -0.655D-01 0.107D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=7.39D-04 DE=-1.04D-05 OVMax= 1.88D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.76D-06    CP:  1.00D+00  1.05D+00
 E= -2900.40843353277     Delta-E=       -0.000000411279 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40843353277     IErMin= 3 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 7.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-01 0.257D+00 0.768D+00
 Coeff:     -0.254D-01 0.257D+00 0.768D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=1.03D-03 DE=-4.11D-07 OVMax= 5.52D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  1.00D+00  1.07D+00  8.44D-01
 E= -2900.40843357402     Delta-E=       -0.000000041250 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40843357402     IErMin= 4 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 1.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-02-0.103D+00 0.377D+00 0.725D+00
 Coeff:      0.145D-02-0.103D+00 0.377D+00 0.725D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=3.68D-04 DE=-4.13D-08 OVMax= 5.17D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  1.00D+00  1.06D+00  9.86D-01  7.80D-01
 E= -2900.40843359766     Delta-E=       -0.000000023648 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40843359766     IErMin= 5 ErrMin= 3.22D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 6.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-02-0.505D-01 0.102D+00 0.263D+00 0.685D+00
 Coeff:      0.172D-02-0.505D-01 0.102D+00 0.263D+00 0.685D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.55D-04 DE=-2.36D-08 OVMax= 3.75D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.45D-07    CP:  1.00D+00  1.06D+00  9.86D-01  8.62D-01  1.14D+00
 E= -2900.40843360556     Delta-E=       -0.000000007896 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40843360556     IErMin= 6 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 8.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.278D-01-0.133D+00-0.229D+00 0.260D+00 0.107D+01
 Coeff:     -0.133D-04 0.278D-01-0.133D+00-0.229D+00 0.260D+00 0.107D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.46D-04 DE=-7.90D-09 OVMax= 6.88D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  1.00D+00  1.06D+00  1.01D+00  9.07D-01  1.82D+00
                    CP:  1.57D+00
 E= -2900.40843361756     Delta-E=       -0.000000011999 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40843361756     IErMin= 7 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 5.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-02 0.405D-01-0.978D-01-0.226D+00-0.376D+00 0.293D+00
 Coeff-Com:  0.137D+01
 Coeff:     -0.111D-02 0.405D-01-0.978D-01-0.226D+00-0.376D+00 0.293D+00
 Coeff:      0.137D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=1.79D-04 DE=-1.20D-08 OVMax= 1.01D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.95D-07    CP:  1.00D+00  1.05D+00  1.01D+00  9.89D-01  2.70D+00
                    CP:  3.00D+00  1.76D+00
 E= -2900.40843363228     Delta-E=       -0.000000014718 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40843363228     IErMin= 8 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 3.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.585D-03-0.122D-01 0.110D+00 0.160D+00-0.485D+00-0.120D+01
 Coeff-Com:  0.708D+00 0.172D+01
 Coeff:     -0.585D-03-0.122D-01 0.110D+00 0.160D+00-0.485D+00-0.120D+01
 Coeff:      0.708D+00 0.172D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.61D-06 MaxDP=4.31D-04 DE=-1.47D-08 OVMax= 1.84D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  1.00D+00  1.05D+00  1.05D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.98D+00
 E= -2900.40843365113     Delta-E=       -0.000000018857 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40843365113     IErMin= 9 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 2.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-03-0.448D-01 0.166D+00 0.314D+00-0.334D-01-0.117D+01
 Coeff-Com: -0.632D+00 0.128D+01 0.112D+01
 Coeff:      0.539D-03-0.448D-01 0.166D+00 0.314D+00-0.334D-01-0.117D+01
 Coeff:     -0.632D+00 0.128D+01 0.112D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.46D-06 MaxDP=3.30D-04 DE=-1.89D-08 OVMax= 1.83D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.00D+00  1.04D+00  1.08D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2900.40843365995     Delta-E=       -0.000000008813 Rises=F Damp=F
 DIIS: error= 3.00D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40843365995     IErMin=10 ErrMin= 3.00D-07
 ErrMax= 3.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-03-0.161D-01 0.415D-01 0.913D-01 0.116D+00-0.183D+00
 Coeff-Com: -0.465D+00 0.106D+00 0.477D+00 0.832D+00
 Coeff:      0.380D-03-0.161D-01 0.415D-01 0.913D-01 0.116D+00-0.183D+00
 Coeff:     -0.465D+00 0.106D+00 0.477D+00 0.832D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.21D-04 DE=-8.81D-09 OVMax= 5.07D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.00D+00  1.03D+00  1.09D+00  1.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00  1.27D+00
 E= -2900.40843366054     Delta-E=       -0.000000000592 Rises=F Damp=F
 DIIS: error= 4.76D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40843366054     IErMin=11 ErrMin= 4.76D-08
 ErrMax= 4.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04 0.198D-02-0.117D-01-0.192D-01 0.318D-01 0.107D+00
 Coeff-Com: -0.230D-01-0.142D+00-0.362D-01 0.195D+00 0.896D+00
 Coeff:      0.207D-04 0.198D-02-0.117D-01-0.192D-01 0.318D-01 0.107D+00
 Coeff:     -0.230D-01-0.142D+00-0.362D-01 0.195D+00 0.896D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.35D-05 DE=-5.92D-10 OVMax= 7.27D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.08D-08    CP:  1.00D+00  1.03D+00  1.09D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.55D+00  1.31D+00
                    CP:  1.04D+00
 E= -2900.40843366045     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 3.35D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2900.40843366054     IErMin=12 ErrMin= 3.35D-08
 ErrMax= 3.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-04 0.194D-02-0.731D-02-0.138D-01 0.360D-02 0.502D-01
 Coeff-Com:  0.285D-01-0.609D-01-0.478D-01 0.672D-02 0.329D+00 0.710D+00
 Coeff:     -0.210D-04 0.194D-02-0.731D-02-0.138D-01 0.360D-02 0.502D-01
 Coeff:      0.285D-01-0.609D-01-0.478D-01 0.672D-02 0.329D+00 0.710D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.42D-06 DE= 9.46D-11 OVMax= 8.84D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.00D+00  1.03D+00  1.09D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.31D+00
                    CP:  1.06D+00  1.13D+00
 E= -2900.40843366040     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 3.19D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2900.40843366054     IErMin=13 ErrMin= 3.19D-08
 ErrMax= 3.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-13 BMatP= 2.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-05 0.805D-04 0.444D-03 0.250D-03-0.428D-02-0.820D-02
 Coeff-Com:  0.110D-01 0.102D-01-0.357D-02-0.311D-01-0.798D-01 0.150D+00
 Coeff-Com:  0.955D+00
 Coeff:     -0.815D-05 0.805D-04 0.444D-03 0.250D-03-0.428D-02-0.820D-02
 Coeff:      0.110D-01 0.102D-01-0.357D-02-0.311D-01-0.798D-01 0.150D+00
 Coeff:      0.955D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=2.24D-06 DE= 4.55D-11 OVMax= 6.78D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.40D-09    CP:  1.00D+00  1.03D+00  1.09D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.31D+00
                    CP:  1.06D+00  1.28D+00  1.58D+00
 E= -2900.40843366050     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2900.40843366054     IErMin=14 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 8.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.805D-05-0.784D-03 0.297D-02 0.560D-02-0.172D-02-0.204D-01
 Coeff-Com: -0.113D-01 0.254D-01 0.186D-01-0.361D-02-0.138D+00-0.277D+00
 Coeff-Com:  0.385D-01 0.136D+01
 Coeff:      0.805D-05-0.784D-03 0.297D-02 0.560D-02-0.172D-02-0.204D-01
 Coeff:     -0.113D-01 0.254D-01 0.186D-01-0.361D-02-0.138D+00-0.277D+00
 Coeff:      0.385D-01 0.136D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=2.07D-06 DE=-1.02D-10 OVMax= 1.03D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.26D-09    CP:  1.00D+00  1.03D+00  1.09D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.32D+00
                    CP:  1.05D+00  1.51D+00  2.39D+00  2.15D+00
 E= -2900.40843366056     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40843366056     IErMin=15 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 5.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D-05-0.359D-03 0.722D-03 0.188D-02 0.316D-02-0.375D-04
 Coeff-Com: -0.141D-01 0.273D-03 0.992D-02 0.265D-01 0.183D-01-0.243D+00
 Coeff-Com: -0.816D+00 0.528D+00 0.149D+01
 Coeff:      0.991D-05-0.359D-03 0.722D-03 0.188D-02 0.316D-02-0.375D-04
 Coeff:     -0.141D-01 0.273D-03 0.992D-02 0.265D-01 0.183D-01-0.243D+00
 Coeff:     -0.816D+00 0.528D+00 0.149D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=3.17D-06 DE=-6.09D-11 OVMax= 1.57D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.03D+00  1.09D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.33D+00
                    CP:  1.05D+00  1.83D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2900.40843366047     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40843366056     IErMin=16 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 3.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-05 0.563D-03-0.247D-02-0.436D-02 0.351D-02 0.200D-01
 Coeff-Com:  0.231D-02-0.241D-01-0.123D-01 0.191D-01 0.143D+00 0.126D+00
 Coeff-Com: -0.495D+00-0.102D+01 0.855D+00 0.139D+01
 Coeff:     -0.229D-05 0.563D-03-0.247D-02-0.436D-02 0.351D-02 0.200D-01
 Coeff:      0.231D-02-0.241D-01-0.123D-01 0.191D-01 0.143D+00 0.126D+00
 Coeff:     -0.495D+00-0.102D+01 0.855D+00 0.139D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=4.48D-06 DE= 8.91D-11 OVMax= 1.90D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  1.03D+00  1.10D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.34D+00
                    CP:  1.05D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2900.40843366048     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.60D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2900.40843366056     IErMin=17 ErrMin= 4.60D-09
 ErrMax= 4.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 1.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-05 0.346D-03-0.129D-02-0.243D-02 0.522D-03 0.906D-02
 Coeff-Com:  0.432D-02-0.100D-01-0.837D-02 0.183D-02 0.579D-01 0.119D+00
 Coeff-Com:  0.270D-02-0.579D+00-0.348D-01 0.606D+00 0.835D+00
 Coeff:     -0.366D-05 0.346D-03-0.129D-02-0.243D-02 0.522D-03 0.906D-02
 Coeff:      0.432D-02-0.100D-01-0.837D-02 0.183D-02 0.579D-01 0.119D+00
 Coeff:      0.270D-02-0.579D+00-0.348D-01 0.606D+00 0.835D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.59D-09 MaxDP=1.12D-06 DE=-3.64D-12 OVMax= 5.82D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.10D-09    CP:  1.00D+00  1.03D+00  1.10D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.34D+00
                    CP:  1.05D+00  2.30D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00
 E= -2900.40843366053     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.42D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2900.40843366056     IErMin=18 ErrMin= 1.42D-09
 ErrMax= 1.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-15 BMatP= 4.62D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-06-0.126D-03 0.562D-03 0.999D-03-0.101D-02-0.448D-02
 Coeff-Com: -0.623D-03 0.618D-02 0.237D-02-0.494D-02-0.349D-01-0.252D-01
 Coeff-Com:  0.139D+00 0.229D+00-0.240D+00-0.325D+00 0.602D-01 0.120D+01
 Coeff:      0.304D-06-0.126D-03 0.562D-03 0.999D-03-0.101D-02-0.448D-02
 Coeff:     -0.623D-03 0.618D-02 0.237D-02-0.494D-02-0.349D-01-0.252D-01
 Coeff:      0.139D+00 0.229D+00-0.240D+00-0.325D+00 0.602D-01 0.120D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.74D-09 MaxDP=5.24D-07 DE=-5.55D-11 OVMax= 1.86D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2900.40843366     A.U. after   18 cycles
            NFock= 18  Conv=0.37D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890817746421D+03 PE=-1.074891057987D+04 EE= 3.016824565249D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon May 17 12:58:18 2021, MaxMem=  4294967296 cpu:      3713.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.17040990D+03


 **** Warning!!: The largest beta MO coefficient is  0.16972533D+03

 Leave Link  801 at Mon May 17 12:58:18 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon May 17 12:58:18 2021, MaxMem=  4294967296 cpu:         9.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon May 17 12:58:18 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     277
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon May 17 13:05:32 2021, MaxMem=  4294967296 cpu:      6891.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D+02 1.93D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.17D+01 7.04D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-01 6.15D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.03D-03 4.43D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.28D-05 4.87D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.74D-07 3.06D-05.
     97 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 1.90D-09 2.49D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.55D-11 1.80D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.31D-13 2.29D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.58D-15 3.66D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.56D-15 2.30D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon May 17 13:36:27 2021, MaxMem=  4294967296 cpu:     29654.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     277
 Leave Link  701 at Mon May 17 13:36:40 2021, MaxMem=  4294967296 cpu:       203.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 17 13:36:40 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon May 17 13:41:50 2021, MaxMem=  4294967296 cpu:      4958.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.79285380D+00 6.12559460D+00 2.73211196D-01
 Polarizability= 1.99250425D+02-2.18535360D+00 1.63438824D+02
                 2.60786583D+00 5.93448765D+00 1.65265017D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008599    0.000032984    0.000032078
      2        6          -0.000010399   -0.000021220   -0.000002988
      3        6          -0.000001661   -0.000062123   -0.000009180
      4        1           0.000001468    0.000001180    0.000020159
      5        1          -0.000005484   -0.000004136   -0.000027085
      6        1           0.000007872    0.000019102   -0.000007443
      7        7          -0.000004808   -0.000004284    0.000018874
      8        1           0.000017285   -0.000023350   -0.000018014
      9        1           0.000008307   -0.000006515    0.000003388
     10        1           0.000000268   -0.000006382   -0.000008360
     11        8          -0.000004292    0.000007424    0.000022395
     12        1          -0.000003653    0.000015195   -0.000016400
     13        8          -0.000012392    0.000021139   -0.000036885
     14       29          -0.000055360   -0.000060592    0.000051792
     15       17           0.000013868   -0.000006888   -0.000014730
     16        6          -0.000007575   -0.000004723    0.000021721
     17        6          -0.000007139    0.000011343    0.000017213
     18        6           0.000009029    0.000009941   -0.000012994
     19        1           0.000007890   -0.000001054   -0.000012368
     20        1           0.000006937    0.000004914   -0.000003536
     21        1           0.000001514    0.000008543    0.000004465
     22        7           0.000020456    0.000019348   -0.000049849
     23        1           0.000005344    0.000007865    0.000012118
     24        1          -0.000002993    0.000003052    0.000009860
     25        1           0.000002553   -0.000006937    0.000006016
     26        8          -0.000010039   -0.000000773    0.000001054
     27        1          -0.000002616    0.000022330   -0.000009546
     28        8           0.000000465    0.000042179   -0.000012460
     29        8          -0.000003425    0.000007893   -0.000002823
     30        8           0.000017167   -0.000007007    0.000010757
     31        1          -0.000007858   -0.000009000   -0.000002230
     32        1           0.000004554   -0.000004317    0.000008751
     33        1           0.000006073    0.000006388    0.000006567
     34        1           0.000000046   -0.000011517   -0.000000320
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000062123 RMS     0.000017792
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon May 17 13:41:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000053753 RMS     0.000015169
 Search for a local minimum.
 Step number   5 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15169D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.59D-06 DEPred=-8.31D-07 R= 3.12D+00
 TightC=F SS=  1.41D+00  RLast= 1.24D-02 DXNew= 4.2426D-01 3.7135D-02
 Trust test= 3.12D+00 RLast= 1.24D-02 DXMaxT set to 2.52D-01
 ITU=  1  1 -1  1  0
     Eigenvalues ---    0.00015   0.00023   0.00048   0.00084   0.00119
     Eigenvalues ---    0.00192   0.00251   0.00281   0.00307   0.00316
     Eigenvalues ---    0.00344   0.00379   0.00401   0.00444   0.00486
     Eigenvalues ---    0.00697   0.00913   0.00975   0.01031   0.01172
     Eigenvalues ---    0.01347   0.01389   0.01565   0.01949   0.01985
     Eigenvalues ---    0.02315   0.02737   0.02807   0.02915   0.02978
     Eigenvalues ---    0.03383   0.03589   0.03918   0.04045   0.04101
     Eigenvalues ---    0.04262   0.04598   0.04741   0.04784   0.04824
     Eigenvalues ---    0.04862   0.04969   0.05019   0.05461   0.05590
     Eigenvalues ---    0.05935   0.06414   0.06963   0.07519   0.07953
     Eigenvalues ---    0.08502   0.10599   0.11973   0.12647   0.13004
     Eigenvalues ---    0.13351   0.13812   0.15787   0.16121   0.16227
     Eigenvalues ---    0.16906   0.17422   0.17718   0.20614   0.20790
     Eigenvalues ---    0.23118   0.23865   0.25077   0.29444   0.30011
     Eigenvalues ---    0.31247   0.31308   0.33591   0.33888   0.35912
     Eigenvalues ---    0.35998   0.36100   0.36121   0.36242   0.36591
     Eigenvalues ---    0.36918   0.37163   0.41674   0.45581   0.46540
     Eigenvalues ---    0.47989   0.50433   0.51041   0.52461   0.55221
     Eigenvalues ---    0.55931   0.57269   0.57981   0.58144   0.79425
     Eigenvalues ---    0.81856
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-3.33256593D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.94D-05 SmlDif=  1.00D-05
 RMS Error=  0.1668252544D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.11066   -0.00131    0.38697    0.36730    0.13638
 Iteration  1 RMS(Cart)=  0.00026514 RMS(Int)=  0.00000744
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000744
 ITry= 1 IFail=0 DXMaxC= 1.24D-03 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86765  -0.00005  -0.00004   0.00005   0.00000   2.86765
    R2        2.46308  -0.00002  -0.00004   0.00005   0.00000   2.46308
    R3        2.30375   0.00002   0.00006  -0.00006   0.00000   2.30375
    R4        2.88009  -0.00002  -0.00001   0.00001   0.00000   2.88009
    R5        2.77517   0.00000  -0.00001   0.00002   0.00000   2.77517
    R6        2.05690   0.00001   0.00001  -0.00001   0.00000   2.05690
    R7        2.04920   0.00002   0.00004  -0.00004   0.00000   2.04920
    R8        2.05160   0.00002  -0.00001   0.00001   0.00000   2.05160
    R9        2.05197   0.00000   0.00002  -0.00002   0.00000   2.05197
   R10        1.92186  -0.00001  -0.00001   0.00002   0.00000   1.92186
   R11        1.90733  -0.00001  -0.00002   0.00002   0.00000   1.90733
   R12        3.84113   0.00000   0.00017  -0.00020  -0.00001   3.84111
   R13        3.85370  -0.00001   0.00067  -0.00081  -0.00014   3.85355
   R14        1.81310   0.00000   0.00000   0.00000   0.00000   1.81310
   R15        3.84105   0.00001  -0.00065   0.00071   0.00006   3.84112
   R16        4.65216   0.00000   0.00095  -0.00100  -0.00005   4.65211
   R17        3.84181   0.00001  -0.00007   0.00010   0.00004   3.84185
   R18        3.80998   0.00000  -0.00004   0.00000  -0.00004   3.80995
   R19        2.85114  -0.00003  -0.00002   0.00002   0.00000   2.85114
   R20        2.45701   0.00001   0.00000   0.00000   0.00000   2.45701
   R21        2.31088  -0.00002   0.00001  -0.00001   0.00000   2.31088
   R22        2.87887  -0.00001   0.00001  -0.00001   0.00000   2.87888
   R23        2.77477   0.00000  -0.00002   0.00002   0.00000   2.77477
   R24        2.05664   0.00000  -0.00001   0.00000   0.00000   2.05663
   R25        2.05276   0.00001  -0.00001   0.00000   0.00000   2.05276
   R26        2.04947  -0.00001   0.00000   0.00000   0.00000   2.04946
   R27        2.04742   0.00000   0.00001  -0.00001   0.00000   2.04742
   R28        1.91765   0.00001  -0.00002   0.00001   0.00000   1.91764
   R29        1.92140   0.00001   0.00001  -0.00001   0.00000   1.92140
   R30        3.94584   0.00000   0.00053  -0.00047   0.00006   3.94590
   R31        3.70322   0.00000  -0.00130   0.00133   0.00003   3.70326
   R32        1.82093   0.00000   0.00001  -0.00001   0.00000   1.82093
   R33        1.82311   0.00000  -0.00003   0.00002   0.00000   1.82311
   R34        1.80453   0.00000   0.00000   0.00000   0.00000   1.80453
   R35        1.80731   0.00000   0.00001  -0.00001   0.00000   1.80731
   R36        1.80754   0.00000   0.00001  -0.00001   0.00000   1.80754
    A1        2.09300  -0.00003   0.00004  -0.00004  -0.00001   2.09299
    A2        2.12063   0.00002  -0.00001   0.00002   0.00001   2.12064
    A3        2.06885   0.00001  -0.00003   0.00003   0.00000   2.06885
    A4        1.99369  -0.00002   0.00014  -0.00015  -0.00001   1.99367
    A5        1.87584   0.00000  -0.00009   0.00009   0.00001   1.87585
    A6        1.82593   0.00000  -0.00002   0.00002   0.00000   1.82593
    A7        1.97232  -0.00001   0.00008  -0.00009  -0.00001   1.97231
    A8        1.90717   0.00001  -0.00011   0.00011   0.00001   1.90718
    A9        1.88023   0.00002  -0.00002   0.00004   0.00002   1.88025
   A10        1.89830   0.00000   0.00001  -0.00001   0.00000   1.89830
   A11        1.94474  -0.00003  -0.00003   0.00003  -0.00001   1.94473
   A12        1.95625   0.00004   0.00009  -0.00007   0.00001   1.95626
   A13        1.89762   0.00001   0.00006  -0.00006   0.00000   1.89762
   A14        1.86420  -0.00001  -0.00004   0.00004   0.00000   1.86420
   A15        1.90020  -0.00001  -0.00008   0.00007  -0.00001   1.90019
   A16        1.94528  -0.00003   0.00029  -0.00030  -0.00002   1.94526
   A17        1.91540   0.00002  -0.00010   0.00011   0.00000   1.91541
   A18        1.94985   0.00000  -0.00005   0.00006   0.00002   1.94987
   A19        1.86064   0.00001  -0.00006   0.00005   0.00000   1.86065
   A20        1.85815   0.00000   0.00020  -0.00019   0.00001   1.85816
   A21        1.93198   0.00000  -0.00028   0.00026  -0.00002   1.93196
   A22        2.65657   0.00002  -0.00128   0.00144   0.00019   2.65676
   A23        1.98517   0.00000  -0.00004   0.00005   0.00000   1.98517
   A24        2.00233  -0.00002   0.00013  -0.00015  -0.00001   2.00232
   A25        1.41130   0.00000   0.00006  -0.00006   0.00000   1.41130
   A26        1.73266   0.00000  -0.00082   0.00077  -0.00006   1.73261
   A27        1.70266   0.00000   0.00064  -0.00065   0.00000   1.70266
   A28        2.79717  -0.00001   0.00052  -0.00043   0.00010   2.79727
   A29        1.74254   0.00001  -0.00010   0.00018   0.00008   1.74262
   A30        2.70190  -0.00005   0.00130  -0.00149  -0.00019   2.70172
   A31        1.59300  -0.00001  -0.00001   0.00000  -0.00001   1.59299
   A32        1.83616   0.00004  -0.00122   0.00133   0.00010   1.83626
   A33        1.74348   0.00001   0.00027  -0.00031  -0.00004   1.74344
   A34        1.42922  -0.00001   0.00001  -0.00001   0.00000   1.42922
   A35        2.00859   0.00000   0.00002  -0.00002   0.00000   2.00859
   A36        2.13982  -0.00001  -0.00002   0.00002   0.00000   2.13982
   A37        2.13440   0.00000   0.00000   0.00000   0.00000   2.13440
   A38        1.96652  -0.00005   0.00001  -0.00005  -0.00003   1.96649
   A39        1.88685   0.00001   0.00002  -0.00002   0.00001   1.88686
   A40        1.83175   0.00001   0.00004  -0.00001   0.00002   1.83177
   A41        1.98025   0.00003   0.00008  -0.00008   0.00000   1.98025
   A42        1.90369   0.00002  -0.00006   0.00006   0.00000   1.90369
   A43        1.88746  -0.00002  -0.00010   0.00011   0.00001   1.88747
   A44        1.93718  -0.00002  -0.00003   0.00003   0.00000   1.93718
   A45        1.90342   0.00001   0.00003  -0.00002   0.00000   1.90342
   A46        1.93179   0.00000   0.00002  -0.00002   0.00000   1.93179
   A47        1.89816   0.00001   0.00001  -0.00001   0.00000   1.89817
   A48        1.89731   0.00000  -0.00004   0.00004   0.00000   1.89731
   A49        1.89522   0.00000   0.00001  -0.00001   0.00000   1.89522
   A50        1.95441  -0.00001  -0.00008   0.00009   0.00000   1.95441
   A51        1.86475   0.00000  -0.00033   0.00033   0.00002   1.86477
   A52        1.90125   0.00002   0.00048  -0.00050  -0.00003   1.90122
   A53        1.94541   0.00001   0.00009  -0.00007   0.00001   1.94542
   A54        1.91076  -0.00001  -0.00008   0.00006  -0.00002   1.91075
   A55        1.88524  -0.00002  -0.00007   0.00008   0.00000   1.88524
   A56        2.64382   0.00001  -0.00102   0.00094  -0.00002   2.64380
   A57        2.66560   0.00002   0.00072  -0.00087  -0.00015   2.66545
   A58        1.93555   0.00000  -0.00001   0.00002   0.00000   1.93555
   A59        1.99400   0.00001  -0.00005   0.00007   0.00002   1.99401
   A60        1.65307   0.00001   0.00061  -0.00056   0.00006   1.65313
   A61        2.18503   0.00000   0.00269  -0.00262   0.00008   2.18511
   A62        1.86248   0.00000  -0.00001   0.00000   0.00000   1.86248
   A63        1.39109  -0.00001   0.00103  -0.00110  -0.00005   1.39105
   A64        2.05666   0.00001   0.00022  -0.00021   0.00001   2.05667
   A65        2.05184   0.00000  -0.00082   0.00083   0.00001   2.05185
   A66        2.05556   0.00000  -0.00034   0.00034  -0.00002   2.05555
   A67        2.04340   0.00000   0.00007  -0.00005   0.00004   2.04343
   A68        1.84770   0.00000  -0.00004   0.00004   0.00000   1.84770
    D1        0.74024   0.00000  -0.00056   0.00057   0.00001   0.74025
    D2        2.94337  -0.00002  -0.00042   0.00041  -0.00001   2.94336
    D3       -1.34430   0.00000  -0.00049   0.00050   0.00001  -1.34429
    D4       -2.44255   0.00001  -0.00065   0.00066   0.00001  -2.44254
    D5       -0.23942  -0.00001  -0.00051   0.00050  -0.00001  -0.23943
    D6        1.75609   0.00001  -0.00058   0.00060   0.00001   1.75611
    D7       -0.05050  -0.00001   0.00041  -0.00045  -0.00004  -0.05054
    D8        3.13108  -0.00002   0.00050  -0.00054  -0.00004   3.13104
    D9       -0.00082   0.00001   0.00080  -0.00073   0.00007  -0.00075
   D10        3.10013   0.00002   0.00071  -0.00064   0.00007   3.10019
   D11        3.10639  -0.00001  -0.00054   0.00050  -0.00004   3.10635
   D12        1.01483  -0.00001  -0.00060   0.00056  -0.00004   1.01479
   D13       -1.11956   0.00000  -0.00053   0.00050  -0.00003  -1.11959
   D14        0.95456   0.00001  -0.00060   0.00057  -0.00003   0.95453
   D15       -1.13700   0.00001  -0.00066   0.00063  -0.00003  -1.13703
   D16        3.01179   0.00002  -0.00059   0.00057  -0.00002   3.01177
   D17       -1.13861  -0.00002  -0.00055   0.00051  -0.00004  -1.13865
   D18        3.05301  -0.00001  -0.00061   0.00057  -0.00004   3.05297
   D19        0.91862   0.00000  -0.00054   0.00051  -0.00004   0.91859
   D20       -1.72577   0.00002  -0.00050   0.00043  -0.00006  -1.72583
   D21        2.50034   0.00002  -0.00054   0.00048  -0.00006   2.50028
   D22        0.35063   0.00001  -0.00008   0.00003  -0.00005   0.35059
   D23        0.48994  -0.00001  -0.00032   0.00024  -0.00008   0.48986
   D24       -1.56713  -0.00002  -0.00037   0.00029  -0.00008  -1.56722
   D25        2.56635  -0.00002   0.00010  -0.00017  -0.00007   2.56628
   D26        2.59850   0.00001  -0.00042   0.00035  -0.00007   2.59842
   D27        0.54142   0.00000  -0.00047   0.00040  -0.00007   0.54135
   D28       -1.60829  -0.00001   0.00000  -0.00006  -0.00006  -1.60834
   D29        2.72866  -0.00002   0.00136  -0.00163  -0.00026   2.72840
   D30       -1.46474  -0.00001   0.00137  -0.00163  -0.00026  -1.46500
   D31        0.59838  -0.00001   0.00111  -0.00140  -0.00028   0.59810
   D32       -0.29246   0.00000   0.00031  -0.00025   0.00006  -0.29240
   D33        1.42802   0.00001   0.00033  -0.00018   0.00016   1.42817
   D34       -2.99044   0.00005  -0.00094   0.00120   0.00025  -2.99019
   D35       -1.47148   0.00002   0.00088  -0.00065   0.00024  -1.47124
   D36        1.83493  -0.00003   0.00078  -0.00071   0.00006   1.83499
   D37       -2.72778  -0.00003   0.00080  -0.00063   0.00015  -2.72763
   D38       -0.86306   0.00002  -0.00048   0.00074   0.00025  -0.86281
   D39        0.65590  -0.00001   0.00135  -0.00111   0.00023   0.65614
   D40       -2.43272  -0.00002   0.00068  -0.00062   0.00006  -2.43266
   D41       -0.71225  -0.00001   0.00070  -0.00055   0.00015  -0.71209
   D42        1.15248   0.00003  -0.00057   0.00083   0.00025   1.15273
   D43        2.67144   0.00000   0.00125  -0.00102   0.00023   2.67167
   D44       -0.06229   0.00000  -0.00200   0.00212   0.00014  -0.06215
   D45        1.96375   0.00000  -0.00185   0.00194   0.00010   1.96385
   D46       -2.07433   0.00000  -0.00257   0.00268   0.00012  -2.07421
   D47        0.16727   0.00000  -0.00061   0.00054  -0.00007   0.16720
   D48       -1.54173   0.00000   0.00021  -0.00021   0.00000  -1.54173
   D49        1.70896  -0.00001   0.00073  -0.00078  -0.00005   1.70892
   D50        2.99142  -0.00001  -0.00005   0.00009   0.00004   2.99145
   D51        2.96191   0.00000   0.00106  -0.00107   0.00000   2.96190
   D52        0.82724  -0.00001   0.00122  -0.00126  -0.00003   0.82720
   D53       -1.20526  -0.00001   0.00123  -0.00127  -0.00004  -1.20530
   D54        1.48568   0.00001  -0.00033   0.00034   0.00000   1.48568
   D55       -0.64899   0.00000  -0.00018   0.00015  -0.00003  -0.64902
   D56       -2.68149   0.00000  -0.00017   0.00014  -0.00004  -2.68153
   D57       -1.54452   0.00000   0.00016  -0.00020  -0.00004  -1.54456
   D58        2.60400  -0.00001   0.00031  -0.00039  -0.00007   2.60393
   D59        0.57150   0.00000   0.00032  -0.00040  -0.00008   0.57142
   D60        0.16788   0.00001   0.00057  -0.00067  -0.00010   0.16778
   D61       -1.96679   0.00000   0.00072  -0.00086  -0.00013  -1.96692
   D62        2.28389   0.00000   0.00074  -0.00087  -0.00014   2.28376
   D63       -1.67063   0.00000  -0.00253   0.00258   0.00005  -1.67058
   D64       -2.82054   0.00003  -0.00201   0.00223   0.00021  -2.82032
   D65        1.71351   0.00002  -0.00193   0.00207   0.00013   1.71364
   D66       -0.10382  -0.00002  -0.00066   0.00068   0.00002  -0.10380
   D67       -0.84375   0.00000  -0.00003  -0.00011  -0.00013  -0.84389
   D68       -3.04629   0.00000  -0.00016   0.00004  -0.00012  -3.04640
   D69        1.22556   0.00001  -0.00007  -0.00007  -0.00014   1.22542
   D70        2.32653  -0.00001   0.00000  -0.00016  -0.00016   2.32637
   D71        0.12399  -0.00002  -0.00013  -0.00002  -0.00014   0.12385
   D72       -1.88735  -0.00001  -0.00004  -0.00012  -0.00016  -1.88751
   D73       -3.09725  -0.00002  -0.00018   0.00014  -0.00003  -3.09728
   D74        0.01575   0.00000  -0.00020   0.00020  -0.00001   0.01574
   D75        0.01499   0.00003   0.00063  -0.00056   0.00006   0.01505
   D76       -3.09587   0.00001   0.00065  -0.00062   0.00004  -3.09583
   D77       -1.08866   0.00001  -0.00039   0.00042   0.00003  -1.08863
   D78        3.10367   0.00001  -0.00040   0.00042   0.00002   3.10369
   D79        1.01974   0.00000  -0.00044   0.00047   0.00002   1.01977
   D80        1.06271   0.00001  -0.00028   0.00029   0.00001   1.06273
   D81       -1.02814   0.00000  -0.00029   0.00030   0.00001  -1.02814
   D82       -3.11207   0.00000  -0.00034   0.00034   0.00001  -3.11206
   D83       -3.11538   0.00001  -0.00040   0.00042   0.00002  -3.11536
   D84        1.07694   0.00001  -0.00041   0.00043   0.00002   1.07696
   D85       -1.00698   0.00000  -0.00046   0.00047   0.00002  -1.00697
   D86       -0.19403   0.00000  -0.00042   0.00057   0.00015  -0.19389
   D87        1.89394   0.00000  -0.00083   0.00100   0.00019   1.89412
   D88       -2.30455  -0.00001  -0.00091   0.00110   0.00019  -2.30436
   D89       -2.38851   0.00004  -0.00051   0.00070   0.00018  -2.38833
   D90       -0.30054   0.00004  -0.00093   0.00113   0.00022  -0.30032
   D91        1.78416   0.00002  -0.00101   0.00123   0.00022   1.78438
   D92        1.78045   0.00001  -0.00042   0.00060   0.00017   1.78062
   D93       -2.41477   0.00001  -0.00083   0.00103   0.00021  -2.41455
   D94       -0.33007   0.00000  -0.00091   0.00113   0.00022  -0.32986
   D95       -0.49108  -0.00001  -0.00405   0.00381  -0.00024  -0.49132
   D96       -2.63138   0.00000  -0.00379   0.00352  -0.00027  -2.63164
   D97        1.55203   0.00001  -0.00370   0.00344  -0.00026   1.55177
   D98       -0.93229  -0.00001  -0.00126   0.00095  -0.00030  -0.93258
   D99        1.21017  -0.00001  -0.00110   0.00078  -0.00032   1.20985
   D100      -2.95164  -0.00001  -0.00108   0.00078  -0.00031  -2.95196
   D101      -0.01917   0.00001   0.00424  -0.00400   0.00025  -0.01892
   D102      -2.04639   0.00001   0.00349  -0.00323   0.00026  -2.04612
   D103       2.00200   0.00001   0.00383  -0.00360   0.00024   2.00224
   D104       0.66975  -0.00001   0.00020   0.00022   0.00043   0.67018
   D105       2.66436   0.00000   0.00181  -0.00129   0.00051   2.66487
   D106       2.25049   0.00001   0.00324  -0.00313   0.00011   2.25060
         Item               Value     Threshold  Converged?
 Maximum Force            0.000054     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.001236     0.001800     YES
 RMS     Displacement     0.000265     0.001200     YES
 Predicted change in Energy=-1.100351D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5175         -DE/DX =   -0.0001              !
 ! R2    R(1,11)                 1.3034         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2191         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5241         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4686         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0885         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0844         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0857         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0859         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.017          -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0093         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0326         -DE/DX =    0.0                 !
 ! R13   R(9,30)                 2.0393         -DE/DX =    0.0                 !
 ! R14   R(11,12)                0.9594         -DE/DX =    0.0                 !
 ! R15   R(13,14)                2.0326         -DE/DX =    0.0                 !
 ! R16   R(14,15)                2.4618         -DE/DX =    0.0                 !
 ! R17   R(14,22)                2.033          -DE/DX =    0.0                 !
 ! R18   R(14,28)                2.0162         -DE/DX =    0.0                 !
 ! R19   R(16,17)                1.5088         -DE/DX =    0.0                 !
 ! R20   R(16,26)                1.3002         -DE/DX =    0.0                 !
 ! R21   R(16,28)                1.2229         -DE/DX =    0.0                 !
 ! R22   R(17,18)                1.5234         -DE/DX =    0.0                 !
 ! R23   R(17,22)                1.4683         -DE/DX =    0.0                 !
 ! R24   R(17,23)                1.0883         -DE/DX =    0.0                 !
 ! R25   R(18,19)                1.0863         -DE/DX =    0.0                 !
 ! R26   R(18,20)                1.0845         -DE/DX =    0.0                 !
 ! R27   R(18,21)                1.0834         -DE/DX =    0.0                 !
 ! R28   R(22,24)                1.0148         -DE/DX =    0.0                 !
 ! R29   R(22,25)                1.0168         -DE/DX =    0.0                 !
 ! R30   R(24,30)                2.0881         -DE/DX =    0.0                 !
 ! R31   R(25,29)                1.9597         -DE/DX =    0.0                 !
 ! R32   R(26,27)                0.9636         -DE/DX =    0.0                 !
 ! R33   R(29,31)                0.9647         -DE/DX =    0.0                 !
 ! R34   R(29,34)                0.9549         -DE/DX =    0.0                 !
 ! R35   R(30,32)                0.9564         -DE/DX =    0.0                 !
 ! R36   R(30,33)                0.9565         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             119.9198         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.5031         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.5362         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              114.23           -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.4777         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.6182         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.0057         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.2728         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.7293         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.7646         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              111.4255         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              112.0847         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.7257         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              106.8106         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.8736         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              111.4565         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.7445         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             111.718          -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.6071         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             106.4642         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            110.6944         -DE/DX =    0.0                 !
 ! A22   A(7,9,30)             152.2103         -DE/DX =    0.0                 !
 ! A23   A(1,11,12)            113.7418         -DE/DX =    0.0                 !
 ! A24   A(1,13,14)            114.7249         -DE/DX =    0.0                 !
 ! A25   A(7,14,13)             80.8614         -DE/DX =    0.0                 !
 ! A26   A(7,14,15)             99.2743         -DE/DX =    0.0                 !
 ! A27   A(7,14,22)             97.5554         -DE/DX =    0.0                 !
 ! A28   A(7,14,28)            160.2661         -DE/DX =    0.0                 !
 ! A29   A(13,14,15)            99.8402         -DE/DX =    0.0                 !
 ! A30   A(13,14,22)           154.8077         -DE/DX =   -0.0001              !
 ! A31   A(13,14,28)            91.2724         -DE/DX =    0.0                 !
 ! A32   A(15,14,22)           105.204          -DE/DX =    0.0                 !
 ! A33   A(15,14,28)            99.894          -DE/DX =    0.0                 !
 ! A34   A(22,14,28)            81.8881         -DE/DX =    0.0                 !
 ! A35   A(17,16,26)           115.084          -DE/DX =    0.0                 !
 ! A36   A(17,16,28)           122.6027         -DE/DX =    0.0                 !
 ! A37   A(26,16,28)           122.2921         -DE/DX =    0.0                 !
 ! A38   A(16,17,18)           112.6732         -DE/DX =    0.0                 !
 ! A39   A(16,17,22)           108.1087         -DE/DX =    0.0                 !
 ! A40   A(16,17,23)           104.9513         -DE/DX =    0.0                 !
 ! A41   A(18,17,22)           113.4598         -DE/DX =    0.0                 !
 ! A42   A(18,17,23)           109.0735         -DE/DX =    0.0                 !
 ! A43   A(22,17,23)           108.1436         -DE/DX =    0.0                 !
 ! A44   A(17,18,19)           110.9922         -DE/DX =    0.0                 !
 ! A45   A(17,18,20)           109.0577         -DE/DX =    0.0                 !
 ! A46   A(17,18,21)           110.6835         -DE/DX =    0.0                 !
 ! A47   A(19,18,20)           108.7568         -DE/DX =    0.0                 !
 ! A48   A(19,18,21)           108.708          -DE/DX =    0.0                 !
 ! A49   A(20,18,21)           108.5882         -DE/DX =    0.0                 !
 ! A50   A(14,22,17)           111.9796         -DE/DX =    0.0                 !
 ! A51   A(14,22,24)           106.8423         -DE/DX =    0.0                 !
 ! A52   A(14,22,25)           108.9334         -DE/DX =    0.0                 !
 ! A53   A(17,22,24)           111.4639         -DE/DX =    0.0                 !
 ! A54   A(17,22,25)           109.4785         -DE/DX =    0.0                 !
 ! A55   A(24,22,25)           108.0162         -DE/DX =    0.0                 !
 ! A56   A(22,24,30)           151.4799         -DE/DX =    0.0                 !
 ! A57   A(22,25,29)           152.7279         -DE/DX =    0.0                 !
 ! A58   A(16,26,27)           110.899          -DE/DX =    0.0                 !
 ! A59   A(14,28,16)           114.2477         -DE/DX =    0.0                 !
 ! A60   A(25,29,31)            94.714          -DE/DX =    0.0                 !
 ! A61   A(25,29,34)           125.193          -DE/DX =    0.0                 !
 ! A62   A(31,29,34)           106.7125         -DE/DX =    0.0                 !
 ! A63   A(9,30,24)             79.7038         -DE/DX =    0.0                 !
 ! A64   A(9,30,32)            117.8379         -DE/DX =    0.0                 !
 ! A65   A(9,30,33)            117.5618         -DE/DX =    0.0                 !
 ! A66   A(24,30,32)           117.775          -DE/DX =    0.0                 !
 ! A67   A(24,30,33)           117.0781         -DE/DX =    0.0                 !
 ! A68   A(32,30,33)           105.8652         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            42.4127         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           168.6426         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -77.0227         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -139.9478         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -13.7179         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)           100.6168         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -2.8932         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         179.3976         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)           -0.047          -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)         177.6242         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            177.9833         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             58.1455         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -64.1461         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             54.6922         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -65.1456         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)            172.5629         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)            -65.2375         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)            174.9247         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)             52.6331         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)            -98.8793         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)           143.2587         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)            20.0898         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)             28.0717         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)           -89.7902         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)           147.0408         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)            148.8829         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)            31.0209         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)           -92.148          -DE/DX =    0.0                 !
 ! D29   D(2,7,9,30)           156.3408         -DE/DX =    0.0                 !
 ! D30   D(10,7,9,30)          -83.9233         -DE/DX =    0.0                 !
 ! D31   D(14,7,9,30)           34.2848         -DE/DX =    0.0                 !
 ! D32   D(2,7,14,13)          -16.7567         -DE/DX =    0.0                 !
 ! D33   D(2,7,14,15)           81.8194         -DE/DX =    0.0                 !
 ! D34   D(2,7,14,22)         -171.3396         -DE/DX =    0.0                 !
 ! D35   D(2,7,14,28)          -84.3096         -DE/DX =    0.0                 !
 ! D36   D(9,7,14,13)          105.1335         -DE/DX =    0.0                 !
 ! D37   D(9,7,14,15)         -156.2904         -DE/DX =    0.0                 !
 ! D38   D(9,7,14,22)          -49.4494         -DE/DX =    0.0                 !
 ! D39   D(9,7,14,28)           37.5806         -DE/DX =    0.0                 !
 ! D40   D(10,7,14,13)        -139.3848         -DE/DX =    0.0                 !
 ! D41   D(10,7,14,15)         -40.8087         -DE/DX =    0.0                 !
 ! D42   D(10,7,14,22)          66.0323         -DE/DX =    0.0                 !
 ! D43   D(10,7,14,28)         153.0622         -DE/DX =    0.0                 !
 ! D44   D(7,9,30,24)           -3.5689         -DE/DX =    0.0                 !
 ! D45   D(7,9,30,32)          112.5145         -DE/DX =    0.0                 !
 ! D46   D(7,9,30,33)         -118.8504         -DE/DX =    0.0                 !
 ! D47   D(1,13,14,7)            9.5841         -DE/DX =    0.0                 !
 ! D48   D(1,13,14,15)         -88.3345         -DE/DX =    0.0                 !
 ! D49   D(1,13,14,22)          97.9163         -DE/DX =    0.0                 !
 ! D50   D(1,13,14,28)         171.3955         -DE/DX =    0.0                 !
 ! D51   D(7,14,22,17)         169.7047         -DE/DX =    0.0                 !
 ! D52   D(7,14,22,24)          47.3972         -DE/DX =    0.0                 !
 ! D53   D(7,14,22,25)         -69.0564         -DE/DX =    0.0                 !
 ! D54   D(13,14,22,17)         85.1229         -DE/DX =    0.0                 !
 ! D55   D(13,14,22,24)        -37.1845         -DE/DX =    0.0                 !
 ! D56   D(13,14,22,25)       -153.6382         -DE/DX =    0.0                 !
 ! D57   D(15,14,22,17)        -88.4942         -DE/DX =    0.0                 !
 ! D58   D(15,14,22,24)        149.1983         -DE/DX =    0.0                 !
 ! D59   D(15,14,22,25)         32.7447         -DE/DX =    0.0                 !
 ! D60   D(28,14,22,17)          9.6185         -DE/DX =    0.0                 !
 ! D61   D(28,14,22,24)       -112.689          -DE/DX =    0.0                 !
 ! D62   D(28,14,22,25)        130.8574         -DE/DX =    0.0                 !
 ! D63   D(7,14,28,16)         -95.7199         -DE/DX =    0.0                 !
 ! D64   D(13,14,28,16)       -161.6048         -DE/DX =    0.0                 !
 ! D65   D(15,14,28,16)         98.1769         -DE/DX =    0.0                 !
 ! D66   D(22,14,28,16)         -5.9485         -DE/DX =    0.0                 !
 ! D67   D(26,16,17,18)        -48.3434         -DE/DX =    0.0                 !
 ! D68   D(26,16,17,22)       -174.5393         -DE/DX =    0.0                 !
 ! D69   D(26,16,17,23)         70.2192         -DE/DX =    0.0                 !
 ! D70   D(28,16,17,18)        133.3003         -DE/DX =    0.0                 !
 ! D71   D(28,16,17,22)          7.1044         -DE/DX =    0.0                 !
 ! D72   D(28,16,17,23)       -108.1372         -DE/DX =    0.0                 !
 ! D73   D(17,16,26,27)       -177.4593         -DE/DX =    0.0                 !
 ! D74   D(28,16,26,27)          0.9027         -DE/DX =    0.0                 !
 ! D75   D(17,16,28,14)          0.8588         -DE/DX =    0.0                 !
 ! D76   D(26,16,28,14)       -177.3802         -DE/DX =    0.0                 !
 ! D77   D(16,17,18,19)        -62.3755         -DE/DX =    0.0                 !
 ! D78   D(16,17,18,20)        177.827          -DE/DX =    0.0                 !
 ! D79   D(16,17,18,21)         58.4269         -DE/DX =    0.0                 !
 ! D80   D(22,17,18,19)         60.8891         -DE/DX =    0.0                 !
 ! D81   D(22,17,18,20)        -58.9084         -DE/DX =    0.0                 !
 ! D82   D(22,17,18,21)       -178.3085         -DE/DX =    0.0                 !
 ! D83   D(23,17,18,19)       -178.4982         -DE/DX =    0.0                 !
 ! D84   D(23,17,18,20)         61.7043         -DE/DX =    0.0                 !
 ! D85   D(23,17,18,21)        -57.6958         -DE/DX =    0.0                 !
 ! D86   D(16,17,22,14)        -11.1172         -DE/DX =    0.0                 !
 ! D87   D(16,17,22,24)        108.5147         -DE/DX =    0.0                 !
 ! D88   D(16,17,22,25)       -132.0411         -DE/DX =    0.0                 !
 ! D89   D(18,17,22,14)       -136.8515         -DE/DX =    0.0                 !
 ! D90   D(18,17,22,24)        -17.2196         -DE/DX =    0.0                 !
 ! D91   D(18,17,22,25)        102.2246         -DE/DX =    0.0                 !
 ! D92   D(23,17,22,14)        102.0121         -DE/DX =    0.0                 !
 ! D93   D(23,17,22,24)       -138.356          -DE/DX =    0.0                 !
 ! D94   D(23,17,22,25)        -18.9118         -DE/DX =    0.0                 !
 ! D95   D(14,22,24,30)        -28.1366         -DE/DX =    0.0                 !
 ! D96   D(17,22,24,30)       -150.7669         -DE/DX =    0.0                 !
 ! D97   D(25,22,24,30)         88.9249         -DE/DX =    0.0                 !
 ! D98   D(14,22,25,29)        -53.4161         -DE/DX =    0.0                 !
 ! D99   D(17,22,25,29)         69.3379         -DE/DX =    0.0                 !
 ! D100  D(24,22,25,29)       -169.1167         -DE/DX =    0.0                 !
 ! D101  D(22,24,30,9)          -1.0982         -DE/DX =    0.0                 !
 ! D102  D(22,24,30,32)       -117.2493         -DE/DX =    0.0                 !
 ! D103  D(22,24,30,33)        114.7062         -DE/DX =    0.0                 !
 ! D104  D(22,25,29,31)         38.3738         -DE/DX =    0.0                 !
 ! D105  D(22,25,29,34)        152.6564         -DE/DX =    0.0                 !
 ! D106  D(25,29,31,34)        128.9433         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   34       0.127 Angstoms.
 Leave Link  103 at Mon May 17 13:41:50 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.704966   -0.376405   -0.959781
      2          6           0        2.880435    0.254518    0.409140
      3          6           0        3.914826    1.372909    0.454464
      4          1           0        3.942525    1.781967    1.458357
      5          1           0        3.667766    2.169994   -0.239994
      6          1           0        4.915319    1.012830    0.234360
      7          7           0        1.553441    0.680964    0.871619
      8          1           0        3.207325   -0.563326    1.048693
      9          1           0        1.405024    1.674210    0.711201
     10          1           0        1.476155    0.534858    1.867310
     11          8           0        3.749921   -0.640285   -1.692787
     12          1           0        4.578700   -0.359612   -1.299225
     13          8           0        1.604092   -0.686094   -1.382109
     14         29           0        0.065119   -0.290576   -0.114598
     15         17           0        0.034983   -2.385936    1.177341
     16          6           0       -2.408312   -0.309874   -1.325841
     17          6           0       -2.742189    0.511034   -0.104779
     18          6           0       -3.554121    1.756184   -0.438281
     19          1           0       -2.993289    2.424741   -1.085186
     20          1           0       -3.793329    2.279669    0.480930
     21          1           0       -4.479510    1.488203   -0.933960
     22          7           0       -1.490554    0.802261    0.605593
     23          1           0       -3.341681   -0.147422    0.520917
     24          1           0       -1.230680    1.778987    0.514811
     25          1           0       -1.606873    0.598441    1.594901
     26          8           0       -3.410345   -0.551865   -2.118225
     27          1           0       -3.139065   -1.111181   -2.854489
     28          8           0       -1.285491   -0.743773   -1.541255
     29          8           0       -1.847028   -0.628332    3.104083
     30          8           0        0.201321    3.296314    0.430887
     31          1           0       -1.255400   -1.304099    2.751867
     32          1           0        0.184334    3.963548    1.115863
     33          1           0        0.284259    3.771535   -0.395063
     34          1           0       -1.567038   -0.458719    4.001134
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517497   0.000000
     3  C    2.554202   1.524079   0.000000
     4  H    3.469512   2.135883   1.084388   0.000000
     5  H    2.815888   2.170326   1.085659   1.763648   0.000000
     6  H    2.870820   2.178609   1.085858   1.742432   1.766473
     7  N    2.407917   1.468556   2.495785   2.695216   2.814829
     8  H    2.078767   1.088465   2.145384   2.491735   3.056756
     9  H    2.947380   2.069687   2.540827   2.647407   2.504111
    10  H    3.214471   2.043736   2.940337   2.793834   3.452182
    11  O    1.303404   2.444335   2.948021   3.979210   3.164652
    12  H    1.904307   2.485915   2.552995   3.548992   2.889754
    13  O    1.219094   2.392148   3.598886   4.430332   3.704108
    14  Cu   2.773173   2.915035   4.232169   4.669464   4.364538
    15  Cl   3.966650   3.957111   5.450197   5.720076   5.996870
    16  C    5.126796   5.594599   6.781100   7.242975   6.651882
    17  C    5.584807   5.651886   6.735832   6.981695   6.622534
    18  C    6.632953   6.661579   7.531870   7.732891   7.236450
    19  H    6.350768   6.437663   7.155343   7.415409   6.719293
    20  H    7.166464   6.974634   7.761351   7.813227   7.496646
    21  H    7.422541   7.582525   8.509165   8.760146   8.205153
    22  N    4.630555   4.409554   5.437519   5.586178   5.403145
    23  H    6.229514   6.236087   7.414359   7.593484   7.421708
    24  H    4.723287   4.385936   5.161858   5.258549   4.971659
    25  H    5.105750   4.654057   5.691183   5.675844   5.801589
    26  O    6.226540   6.827279   7.998851   8.503141   7.812549
    27  H    6.187286   6.982176   8.177851   8.781791   7.995914
    28  O    4.049298   4.706969   5.958736   6.535227   5.892205
    29  O    6.107300   5.512808   6.650144   6.483585   7.030393
    30  O    4.657366   4.053474   4.182124   4.164799   3.706065
    31  H    5.506491   5.002278   6.259047   6.181860   6.727415
    32  H    5.431120   4.639539   4.589709   4.358968   4.146020
    33  H    4.835714   4.444803   4.433522   4.558119   3.746611
    34  H    6.547326   5.761176   6.781192   6.468514   7.231907
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437798   0.000000
     8  H    2.462651   2.077245   0.000000
     9  H    3.603744   1.017005   2.892880   0.000000
    10  H    3.837035   1.009317   2.207509   1.624737   0.000000
    11  O    2.793714   3.625797   2.795719   4.078552   4.384663
    12  H    2.085376   3.866207   2.726700   4.272056   4.522479
    13  O    4.057528   2.636419   2.914486   3.161109   3.473588
    14  Cu   5.034389   2.032637   3.361710   2.517473   2.569109
    15  Cl   6.021503   3.435849   3.660903   4.310347   3.329275
    16  C    7.603903   4.637465   6.102297   4.756854   5.098908
    17  C    7.681422   4.408477   6.154792   4.383855   4.656622
    18  C    8.528566   5.381369   7.301258   5.091282   5.666662
    19  H    8.141300   5.248104   7.206220   4.809934   5.680213
    20  H    8.803762   5.594323   7.577212   5.238558   5.721353
    21  H    9.479122   6.348878   8.199215   6.113011   6.650258
    22  N    6.420075   3.058005   4.912356   3.025859   3.234934
    23  H    8.343042   4.977091   6.583389   5.087805   5.048745
    24  H    6.199916   3.014017   5.046519   2.645087   3.271707
    25  H    6.675461   3.243075   4.982425   3.318092   3.095692
    26  O    8.792019   5.924374   7.336420   6.012391   6.398698
    27  H    8.884003   6.254220   7.470719   6.412588   6.804783
    28  O    6.684946   3.988906   5.189007   4.261346   4.569453
    29  O    7.527155   4.273329   5.456679   4.647949   3.731777
    30  O    5.241631   2.977000   4.930981   2.039289   3.363652
    31  H    7.055761   3.919872   4.833783   4.484696   3.409632
    32  H    5.644998   3.565034   5.443857   2.625815   3.740239
    33  H    5.427093   3.573085   5.423999   2.622729   4.124927
    34  H    7.640353   4.564004   5.614481   4.919980   3.847262
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959449   0.000000
    13  O    2.168687   2.993619   0.000000
    14  Cu   4.023772   4.666961   2.032598   0.000000
    15  Cl   5.008563   5.557404   3.449978   2.461818   0.000000
    16  C    6.177998   6.987240   4.030396   2.754150   4.067634
    17  C    6.781947   7.468611   4.685600   2.919530   4.212951
    18  C    7.788831   8.447520   5.784695   4.170479   5.713936
    19  H    7.431988   8.070530   5.558900   4.203433   6.118176
    20  H    8.375667   8.956876   6.434192   4.674231   6.075264
    21  H    8.534039   9.251974   6.476004   4.948643   6.312464
    22  N    5.901362   6.466385   3.967745   2.033000   3.580330
    23  H    7.445416   8.129599   5.326570   3.468525   4.104108
    24  H    5.960936   6.450832   4.208428   2.521575   4.403116
    25  H    6.406137   6.896025   4.563214   2.551137   3.431699
    26  O    7.173439   8.033216   5.069957   4.020155   5.108312
    27  H    7.002102   7.908704   4.984590   4.295019   5.287271
    28  O    5.038755   5.881743   2.894537   2.016156   3.439639
    29  O    7.371292   7.794313   5.660343   3.759028   3.216128
    30  O    5.709585   5.959910   4.595030   3.630687   5.733484
    31  H    6.726726   7.165203   5.064423   3.314758   2.305340
    32  H    6.465075   6.620636   5.465779   4.430103   6.351538
    33  H    5.758390   6.027114   4.752544   4.077674   6.359956
    34  H    7.792545   8.116263   6.251966   4.430740   3.775506
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508760   0.000000
    18  C    2.523735   1.523435   0.000000
    19  H    2.806819   2.164838   1.086273   0.000000
    20  H    3.447960   2.139163   1.084530   1.764605   0.000000
    21  H    2.770653   2.158862   1.083446   1.763186   1.760448
    22  N    2.410303   1.468343   2.501589   2.783772   2.738804
    23  H    2.075593   1.088325   2.142173   3.052371   2.469080
    24  H    3.022938   2.067911   2.511430   2.466532   2.611322
    25  H    3.161973   2.045848   3.044006   3.527094   2.974567
    26  O    1.300193   2.372794   2.858317   3.178253   3.862625
    27  H    1.874261   3.217140   3.772547   3.956567   4.801139
    28  O    1.222864   2.399994   3.551481   3.628230   4.418109
    29  O    4.476682   3.520833   4.598741   5.308968   4.373270
    30  O    4.785486   4.087662   4.151000   3.641930   4.122294
    31  H    4.352630   3.696712   4.982619   5.625610   4.943848
    32  H    5.562901   4.687681   4.611276   4.160508   4.365821
    33  H    4.977368   4.458085   4.335513   3.610048   4.429419
    34  H    5.395050   4.379490   5.344409   6.018238   4.984675
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.431413   0.000000
    23  H    2.467102   2.082244   0.000000
    24  H    3.569088   1.014775   2.857868   0.000000
    25  H    3.929231   1.016761   2.172398   1.643716   0.000000
    26  O    2.589880   3.597004   2.670835   4.137232   4.285209
    27  H    3.498860   4.283808   3.516141   4.831892   5.006744
    28  O    3.943638   2.653531   2.972559   3.254954   3.426412
    29  O    5.264549   2.901055   3.022914   3.588787   1.959662
    30  O    5.200217   3.018819   4.941689   2.088051   3.450075
    31  H    5.637123   3.016379   3.266130   3.809258   2.254276
    32  H    5.663969   3.613773   5.448561   2.671298   3.842114
    33  H    5.310133   3.601092   5.417074   2.663299   4.195815
    34  H    6.052120   3.622930   3.918951   4.156310   2.628523
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963592   0.000000
    28  O    2.210142   2.301153   0.000000
    29  O    5.451817   6.116133   4.680578   0.000000
    30  O    5.860938   6.432564   4.735215   5.171514   0.000000
    31  H    5.378423   5.917486   4.329638   0.964749   5.354698
    32  H    6.615889   7.249933   5.601743   5.400445   0.956389
    33  H    5.942321   6.450491   4.915880   6.012090   0.956507
    34  H    6.391636   7.063748   5.556852   0.954916   5.474855
                   31         32         33         34
    31  H    0.000000
    32  H    5.700653   0.000000
    33  H    6.167315   1.526352   0.000000
    34  H    1.540277   5.563141   6.375649   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.28D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.700709   -0.348056   -0.977442
      2          6           0        2.881285    0.257652    0.402161
      3          6           0        3.910442    1.380149    0.462628
      4          1           0        3.942152    1.770221    1.473932
      5          1           0        3.655326    2.189018   -0.215089
      6          1           0        4.911349    1.029326    0.229825
      7          7           0        1.555015    0.668595    0.880478
      8          1           0        3.216002   -0.570531    1.024120
      9          1           0        1.400779    1.663950    0.739841
     10          1           0        1.484411    0.503240    1.873652
     11          8           0        3.742533   -0.592745   -1.721480
     12          1           0        4.572271   -0.315442   -1.327550
     13          8           0        1.598854   -0.655187   -1.399079
     14         29           0        0.065585   -0.291501   -0.115227
     15         17           0        0.053449   -2.411120    1.136818
     16          6           0       -2.414935   -0.300204   -1.312010
     17          6           0       -2.745505    0.495708   -0.073622
     18          6           0       -3.565507    1.742878   -0.378610
     19          1           0       -3.011841    2.426389   -1.015991
     20          1           0       -3.801763    2.247625    0.551777
     21          1           0       -4.492526    1.479719   -0.873826
     22          7           0       -1.491077    0.779670    0.634762
     23          1           0       -3.338007   -0.177495    0.542974
     24          1           0       -1.236537    1.759231    0.561025
     25          1           0       -1.600468    0.556537    1.620687
     26          8           0       -3.420501   -0.532134   -2.102926
     27          1           0       -3.150902   -1.076014   -2.851272
     28          8           0       -1.291314   -0.724309   -1.542248
     29          8           0       -1.825567   -0.699835    3.107675
     30          8           0        0.187491    3.285032    0.497504
     31          1           0       -1.232758   -1.365826    2.739199
     32          1           0        0.171341    3.939056    1.195123
     33          1           0        0.263151    3.776246   -0.319741
     34          1           0       -1.541041   -0.545872    4.006121
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4811567      0.2607849      0.2525819
 Leave Link  202 at Mon May 17 13:41:50 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41974-102.73682 -39.82236 -34.88637 -34.88264
 Alpha  occ. eigenvalues --  -34.84873 -19.80091 -19.79883 -19.76056 -19.75752
 Alpha  occ. eigenvalues --  -19.73714 -19.71532 -14.87162 -14.85868 -10.79496
 Alpha  occ. eigenvalues --  -10.79225 -10.68524 -10.67617 -10.61497 -10.60564
 Alpha  occ. eigenvalues --   -9.81389  -7.46308  -7.46213  -7.46181  -4.80511
 Alpha  occ. eigenvalues --   -3.25486  -3.24767  -3.17992  -1.32016  -1.31814
 Alpha  occ. eigenvalues --   -1.22650  -1.22274  -1.18150  -1.15999  -1.08426
 Alpha  occ. eigenvalues --   -1.07327  -0.90737  -0.90374  -0.84997  -0.80786
 Alpha  occ. eigenvalues --   -0.80513  -0.76811  -0.73739  -0.67475  -0.66855
 Alpha  occ. eigenvalues --   -0.65268  -0.64636  -0.64039  -0.62618  -0.62409
 Alpha  occ. eigenvalues --   -0.61002  -0.59510  -0.59228  -0.58405  -0.57985
 Alpha  occ. eigenvalues --   -0.56278  -0.55277  -0.54663  -0.54246  -0.53792
 Alpha  occ. eigenvalues --   -0.52270  -0.52097  -0.50712  -0.50090  -0.49822
 Alpha  occ. eigenvalues --   -0.48941  -0.48225  -0.47490  -0.46150  -0.45358
 Alpha  occ. eigenvalues --   -0.44966  -0.44265  -0.43462  -0.42535  -0.42328
 Alpha  occ. eigenvalues --   -0.41223  -0.40566  -0.37288  -0.34178  -0.33656
 Alpha  occ. eigenvalues --   -0.33310
 Alpha virt. eigenvalues --   -0.00956   0.00321   0.00676   0.01180   0.01778
 Alpha virt. eigenvalues --    0.01995   0.03358   0.03678   0.04116   0.04634
 Alpha virt. eigenvalues --    0.04891   0.05053   0.05769   0.06178   0.06833
 Alpha virt. eigenvalues --    0.07012   0.07861   0.07996   0.08763   0.08947
 Alpha virt. eigenvalues --    0.09340   0.09864   0.10349   0.10634   0.11230
 Alpha virt. eigenvalues --    0.11484   0.12147   0.12657   0.12867   0.13435
 Alpha virt. eigenvalues --    0.13716   0.13822   0.14217   0.14467   0.14838
 Alpha virt. eigenvalues --    0.15253   0.15574   0.16139   0.16395   0.16503
 Alpha virt. eigenvalues --    0.17025   0.17077   0.17290   0.17855   0.18370
 Alpha virt. eigenvalues --    0.18846   0.19140   0.19290   0.19867   0.20399
 Alpha virt. eigenvalues --    0.20747   0.20935   0.21623   0.21921   0.22144
 Alpha virt. eigenvalues --    0.22695   0.23107   0.23681   0.24020   0.24672
 Alpha virt. eigenvalues --    0.24848   0.25576   0.26057   0.26413   0.26545
 Alpha virt. eigenvalues --    0.27229   0.27405   0.27834   0.27903   0.28361
 Alpha virt. eigenvalues --    0.28854   0.29103   0.29408   0.29994   0.30093
 Alpha virt. eigenvalues --    0.30748   0.31556   0.31605   0.32145   0.32880
 Alpha virt. eigenvalues --    0.33041   0.33864   0.34013   0.34753   0.34893
 Alpha virt. eigenvalues --    0.35468   0.36135   0.36284   0.36680   0.37666
 Alpha virt. eigenvalues --    0.37945   0.38381   0.38735   0.39164   0.39549
 Alpha virt. eigenvalues --    0.40198   0.40491   0.41304   0.42101   0.43044
 Alpha virt. eigenvalues --    0.43593   0.43998   0.45136   0.45543   0.46145
 Alpha virt. eigenvalues --    0.46549   0.47137   0.47530   0.48807   0.49216
 Alpha virt. eigenvalues --    0.50655   0.51082   0.52403   0.53691   0.55199
 Alpha virt. eigenvalues --    0.56004   0.56921   0.58674   0.59517   0.59669
 Alpha virt. eigenvalues --    0.60883   0.63790   0.65277   0.73851   0.75141
 Alpha virt. eigenvalues --    0.76065   0.77348   0.78225   0.80416   0.81307
 Alpha virt. eigenvalues --    0.81706   0.83332   0.83932   0.84622   0.85982
 Alpha virt. eigenvalues --    0.87003   0.87621   0.88635   0.89377   0.89717
 Alpha virt. eigenvalues --    0.91644   0.91986   0.95471   0.97427   0.98380
 Alpha virt. eigenvalues --    0.99860   1.00940   1.02680   1.03466   1.04527
 Alpha virt. eigenvalues --    1.04991   1.07175   1.07496   1.08372   1.08587
 Alpha virt. eigenvalues --    1.10359   1.10869   1.11558   1.12474   1.12664
 Alpha virt. eigenvalues --    1.14915   1.15700   1.16365   1.17063   1.17430
 Alpha virt. eigenvalues --    1.17904   1.19068   1.20314   1.21048   1.23701
 Alpha virt. eigenvalues --    1.24412   1.24764   1.25217   1.26057   1.28048
 Alpha virt. eigenvalues --    1.28409   1.29566   1.29849   1.30213   1.31299
 Alpha virt. eigenvalues --    1.32388   1.33592   1.33757   1.34429   1.35087
 Alpha virt. eigenvalues --    1.35866   1.36690   1.37827   1.38531   1.39909
 Alpha virt. eigenvalues --    1.41722   1.41875   1.43229   1.44240   1.45283
 Alpha virt. eigenvalues --    1.46986   1.47131   1.48513   1.50341   1.52012
 Alpha virt. eigenvalues --    1.53458   1.55662   1.58356   1.58828   1.60480
 Alpha virt. eigenvalues --    1.61327   1.62724   1.64917   1.66879   1.67611
 Alpha virt. eigenvalues --    1.68246   1.69744   1.70134   1.72143   1.72912
 Alpha virt. eigenvalues --    1.73347   1.75845   1.78123   1.78977   1.80982
 Alpha virt. eigenvalues --    1.82124   1.83242   1.85307   1.88228   1.89622
 Alpha virt. eigenvalues --    1.92348   1.93624   1.93863   1.94768   1.95086
 Alpha virt. eigenvalues --    1.96424   1.98935   2.00080   2.00695   2.01596
 Alpha virt. eigenvalues --    2.04472   2.06426   2.07924   2.09903   2.12299
 Alpha virt. eigenvalues --    2.13592   2.14511   2.15305   2.15421   2.16398
 Alpha virt. eigenvalues --    2.16854   2.19770   2.20695   2.22591   2.23528
 Alpha virt. eigenvalues --    2.26327   2.27151   2.27941   2.28772   2.32618
 Alpha virt. eigenvalues --    2.35828   2.36924   2.37201   2.38133   2.39526
 Alpha virt. eigenvalues --    2.39697   2.40877   2.41358   2.43009   2.43892
 Alpha virt. eigenvalues --    2.44781   2.45369   2.46312   2.47685   2.48248
 Alpha virt. eigenvalues --    2.49632   2.50240   2.50813   2.51525   2.54730
 Alpha virt. eigenvalues --    2.56016   2.57500   2.58693   2.60721   2.61454
 Alpha virt. eigenvalues --    2.62535   2.63365   2.65342   2.67048   2.68061
 Alpha virt. eigenvalues --    2.68958   2.69298   2.69946   2.72032   2.73024
 Alpha virt. eigenvalues --    2.73939   2.74659   2.75863   2.76901   2.77230
 Alpha virt. eigenvalues --    2.77639   2.79219   2.80121   2.81408   2.83333
 Alpha virt. eigenvalues --    2.85051   2.85671   2.86381   2.88192   2.90344
 Alpha virt. eigenvalues --    2.94550   2.95044   2.96228   2.97550   3.00133
 Alpha virt. eigenvalues --    3.01761   3.02160   3.03019   3.03841   3.05053
 Alpha virt. eigenvalues --    3.07377   3.08900   3.12736   3.15887   3.17486
 Alpha virt. eigenvalues --    3.17739   3.18701   3.20295   3.22321   3.23335
 Alpha virt. eigenvalues --    3.36795   3.39351   3.40843   3.41982   3.50872
 Alpha virt. eigenvalues --    3.53301   3.53954   3.55391   3.58254   3.59534
 Alpha virt. eigenvalues --    3.60723   3.61731   3.64029   3.65945   3.67745
 Alpha virt. eigenvalues --    3.69071   3.70269   3.72337   3.73733   3.79244
 Alpha virt. eigenvalues --    3.99423   4.14834   4.25646   4.44020   4.46494
 Alpha virt. eigenvalues --    4.48901   4.53287   4.58649   4.63412   4.65572
 Alpha virt. eigenvalues --    4.67278   4.71646   4.72648   4.78026   4.94326
 Alpha virt. eigenvalues --    4.95419   4.97797   5.00673  40.81836
  Beta  occ. eigenvalues -- -325.41932-102.73683 -39.79306 -34.84974 -34.84855
  Beta  occ. eigenvalues --  -34.84096 -19.80089 -19.79878 -19.75890 -19.75604
  Beta  occ. eigenvalues --  -19.73715 -19.71533 -14.86937 -14.85649 -10.79499
  Beta  occ. eigenvalues --  -10.79228 -10.68529 -10.67622 -10.61493 -10.60561
  Beta  occ. eigenvalues --   -9.81391  -7.46312  -7.46215  -7.46183  -4.73858
  Beta  occ. eigenvalues --   -3.15937  -3.14946  -3.14848  -1.31908  -1.31724
  Beta  occ. eigenvalues --   -1.22437  -1.22025  -1.18151  -1.16000  -1.08050
  Beta  occ. eigenvalues --   -1.06947  -0.90626  -0.90239  -0.84998  -0.80747
  Beta  occ. eigenvalues --   -0.80443  -0.76631  -0.73577  -0.66713  -0.66135
  Beta  occ. eigenvalues --   -0.65089  -0.64039  -0.62512  -0.62350  -0.61970
  Beta  occ. eigenvalues --   -0.60428  -0.58917  -0.57950  -0.57787  -0.55865
  Beta  occ. eigenvalues --   -0.54183  -0.53643  -0.52561  -0.51655  -0.51556
  Beta  occ. eigenvalues --   -0.50562  -0.50132  -0.49886  -0.49355  -0.48741
  Beta  occ. eigenvalues --   -0.48304  -0.47457  -0.46129  -0.45276  -0.44677
  Beta  occ. eigenvalues --   -0.44353  -0.43234  -0.42606  -0.42217  -0.41778
  Beta  occ. eigenvalues --   -0.40660  -0.40074  -0.33840  -0.33553  -0.33288
  Beta virt. eigenvalues --   -0.03122  -0.00938   0.00367   0.00695   0.01186
  Beta virt. eigenvalues --    0.01788   0.02008   0.03363   0.03728   0.04125
  Beta virt. eigenvalues --    0.04647   0.04899   0.05065   0.05775   0.06183
  Beta virt. eigenvalues --    0.06842   0.07044   0.07879   0.08009   0.08772
  Beta virt. eigenvalues --    0.08954   0.09352   0.09871   0.10361   0.10653
  Beta virt. eigenvalues --    0.11250   0.11493   0.12193   0.12669   0.12880
  Beta virt. eigenvalues --    0.13449   0.13727   0.13845   0.14229   0.14487
  Beta virt. eigenvalues --    0.14864   0.15369   0.15599   0.16179   0.16436
  Beta virt. eigenvalues --    0.16561   0.17031   0.17100   0.17318   0.17905
  Beta virt. eigenvalues --    0.18384   0.18897   0.19193   0.19305   0.19882
  Beta virt. eigenvalues --    0.20431   0.20771   0.20957   0.21653   0.21942
  Beta virt. eigenvalues --    0.22183   0.22729   0.23186   0.23708   0.24053
  Beta virt. eigenvalues --    0.24744   0.24871   0.25640   0.26105   0.26445
  Beta virt. eigenvalues --    0.26586   0.27290   0.27426   0.27893   0.27962
  Beta virt. eigenvalues --    0.28444   0.28982   0.29165   0.29432   0.30030
  Beta virt. eigenvalues --    0.30131   0.30787   0.31587   0.31637   0.32168
  Beta virt. eigenvalues --    0.32896   0.33054   0.33921   0.34038   0.34800
  Beta virt. eigenvalues --    0.34930   0.35482   0.36165   0.36317   0.36709
  Beta virt. eigenvalues --    0.37760   0.38009   0.38429   0.38749   0.39222
  Beta virt. eigenvalues --    0.39600   0.40229   0.40556   0.41392   0.42139
  Beta virt. eigenvalues --    0.43091   0.43768   0.44068   0.45174   0.45619
  Beta virt. eigenvalues --    0.46189   0.46611   0.47218   0.47582   0.48855
  Beta virt. eigenvalues --    0.49278   0.50727   0.51234   0.52505   0.53739
  Beta virt. eigenvalues --    0.55304   0.56077   0.56972   0.58850   0.59676
  Beta virt. eigenvalues --    0.59764   0.61197   0.64007   0.65373   0.73959
  Beta virt. eigenvalues --    0.75160   0.76449   0.77358   0.78387   0.80499
  Beta virt. eigenvalues --    0.81345   0.81755   0.83364   0.84219   0.84681
  Beta virt. eigenvalues --    0.86006   0.87020   0.87651   0.88660   0.89427
  Beta virt. eigenvalues --    0.89807   0.91757   0.92076   0.95622   0.97474
  Beta virt. eigenvalues --    0.98401   0.99924   1.01035   1.02750   1.03500
  Beta virt. eigenvalues --    1.04622   1.05033   1.07237   1.07614   1.08425
  Beta virt. eigenvalues --    1.08631   1.10413   1.10931   1.11666   1.12539
  Beta virt. eigenvalues --    1.12738   1.15007   1.15859   1.16495   1.17153
  Beta virt. eigenvalues --    1.17556   1.17954   1.19179   1.20478   1.21120
  Beta virt. eigenvalues --    1.23814   1.24437   1.24793   1.25294   1.26141
  Beta virt. eigenvalues --    1.28155   1.28443   1.29652   1.29905   1.30289
  Beta virt. eigenvalues --    1.31359   1.32413   1.33640   1.33798   1.34475
  Beta virt. eigenvalues --    1.35241   1.35937   1.37056   1.37899   1.38588
  Beta virt. eigenvalues --    1.39978   1.41805   1.41926   1.43284   1.44398
  Beta virt. eigenvalues --    1.45525   1.47034   1.47285   1.48600   1.50433
  Beta virt. eigenvalues --    1.52072   1.53517   1.55803   1.58465   1.58906
  Beta virt. eigenvalues --    1.60507   1.61413   1.62829   1.65004   1.66991
  Beta virt. eigenvalues --    1.67726   1.68385   1.69829   1.70191   1.72253
  Beta virt. eigenvalues --    1.73014   1.73451   1.75917   1.78236   1.79376
  Beta virt. eigenvalues --    1.81550   1.82332   1.83529   1.85376   1.88377
  Beta virt. eigenvalues --    1.89677   1.92527   1.93711   1.93927   1.94875
  Beta virt. eigenvalues --    1.95160   1.96680   1.99021   2.00206   2.00773
  Beta virt. eigenvalues --    2.01728   2.04536   2.06611   2.08080   2.10249
  Beta virt. eigenvalues --    2.12381   2.13671   2.14566   2.15429   2.15504
  Beta virt. eigenvalues --    2.16471   2.16942   2.19917   2.20830   2.22699
  Beta virt. eigenvalues --    2.23600   2.26376   2.27184   2.28020   2.28918
  Beta virt. eigenvalues --    2.33264   2.35958   2.37076   2.37290   2.38283
  Beta virt. eigenvalues --    2.39668   2.39832   2.40989   2.41619   2.43245
  Beta virt. eigenvalues --    2.44273   2.44965   2.45798   2.46612   2.47975
  Beta virt. eigenvalues --    2.48450   2.49976   2.50595   2.51084   2.51644
  Beta virt. eigenvalues --    2.54833   2.56158   2.57702   2.59155   2.60901
  Beta virt. eigenvalues --    2.61648   2.63404   2.63948   2.65622   2.67206
  Beta virt. eigenvalues --    2.68189   2.69133   2.69878   2.70586   2.72286
  Beta virt. eigenvalues --    2.73418   2.74249   2.74690   2.75956   2.76947
  Beta virt. eigenvalues --    2.77430   2.77755   2.79391   2.80229   2.81659
  Beta virt. eigenvalues --    2.83645   2.85206   2.85775   2.86451   2.88341
  Beta virt. eigenvalues --    2.90524   2.95293   2.95989   2.97155   2.97906
  Beta virt. eigenvalues --    3.00446   3.02110   3.02238   3.03970   3.04409
  Beta virt. eigenvalues --    3.05525   3.08592   3.10033   3.12973   3.16235
  Beta virt. eigenvalues --    3.17773   3.17788   3.18766   3.20396   3.22433
  Beta virt. eigenvalues --    3.23431   3.36932   3.39631   3.40888   3.42022
  Beta virt. eigenvalues --    3.50916   3.53314   3.53956   3.55455   3.58282
  Beta virt. eigenvalues --    3.59565   3.60741   3.61744   3.64060   3.65983
  Beta virt. eigenvalues --    3.67791   3.69100   3.70283   3.72403   3.73798
  Beta virt. eigenvalues --    3.79281   3.99928   4.16527   4.27225   4.44063
  Beta virt. eigenvalues --    4.46570   4.48954   4.53318   4.58674   4.63418
  Beta virt. eigenvalues --    4.65650   4.67343   4.71772   4.72698   4.78130
  Beta virt. eigenvalues --    4.94421   4.95526   4.97874   5.00781  40.83820
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.081081  -0.909908   0.027183  -0.020598  -0.021338   0.053782
     2  C   -0.909908   6.819734  -0.084967  -0.067443  -0.006927  -0.088959
     3  C    0.027183  -0.084967   5.491221   0.454461   0.362333   0.405022
     4  H   -0.020598  -0.067443   0.454461   0.511020  -0.032904  -0.032190
     5  H   -0.021338  -0.006927   0.362333  -0.032904   0.515832  -0.035599
     6  H    0.053782  -0.088959   0.405022  -0.032190  -0.035599   0.573808
     7  N    0.176158  -0.127843  -0.017552  -0.010607  -0.001408   0.021935
     8  H   -0.124469   0.452532  -0.027837  -0.004108   0.007634  -0.015644
     9  H    0.085512  -0.143393   0.014967  -0.003132   0.005485  -0.002980
    10  H    0.013693  -0.048842  -0.017989  -0.003660   0.003692   0.000185
    11  O    0.304286  -0.041117  -0.013791   0.000211  -0.000614  -0.000027
    12  H   -0.063092   0.036339   0.013604   0.006083  -0.004497   0.000396
    13  O    0.400170  -0.171999  -0.009789  -0.001534   0.000063   0.000909
    14  Cu  -0.375814   0.281411  -0.082932   0.010464   0.011764  -0.018174
    15  Cl  -0.013652  -0.024156  -0.003521  -0.001960  -0.000532   0.002114
    16  C   -0.063621   0.007140  -0.007615  -0.000012  -0.000195  -0.000438
    17  C    0.054326  -0.020065   0.011949   0.000426  -0.000371   0.000242
    18  C   -0.013050   0.009945  -0.002540  -0.000104   0.000175  -0.000004
    19  H    0.000359  -0.000035   0.000317   0.000040   0.000020  -0.000001
    20  H    0.000478  -0.000687  -0.000074  -0.000010  -0.000001  -0.000001
    21  H   -0.000959   0.000720  -0.000082  -0.000002   0.000012  -0.000003
    22  N   -0.098177   0.084762  -0.009720  -0.000699   0.000887   0.000271
    23  H    0.004037  -0.002056   0.000585   0.000046   0.000014   0.000003
    24  H    0.004650  -0.002395  -0.004029   0.000406  -0.000703  -0.000249
    25  H   -0.010746   0.011027   0.000645   0.000040   0.000221   0.000063
    26  O   -0.000332  -0.000698  -0.000045  -0.000007   0.000001   0.000005
    27  H    0.000091  -0.001034   0.000089  -0.000004  -0.000007   0.000006
    28  O   -0.054326   0.034457  -0.006260  -0.000079   0.000446  -0.000172
    29  O   -0.001300   0.001160  -0.001974  -0.000077   0.000053  -0.000031
    30  O   -0.005362   0.021625  -0.014099   0.001271  -0.001171  -0.001617
    31  H    0.000964  -0.002889  -0.000542  -0.000131  -0.000041   0.000008
    32  H   -0.001278   0.000926   0.001676   0.000091  -0.000255   0.000057
    33  H    0.000272  -0.000731   0.000024   0.000261  -0.000122  -0.000008
    34  H   -0.000399   0.000747   0.000012   0.000050  -0.000017   0.000000
               7          8          9         10         11         12
     1  C    0.176158  -0.124469   0.085512   0.013693   0.304286  -0.063092
     2  C   -0.127843   0.452532  -0.143393  -0.048842  -0.041117   0.036339
     3  C   -0.017552  -0.027837   0.014967  -0.017989  -0.013791   0.013604
     4  H   -0.010607  -0.004108  -0.003132  -0.003660   0.000211   0.006083
     5  H   -0.001408   0.007634   0.005485   0.003692  -0.000614  -0.004497
     6  H    0.021935  -0.015644  -0.002980   0.000185  -0.000027   0.000396
     7  N    7.424819  -0.069486   0.312812   0.349725   0.002666   0.006032
     8  H   -0.069486   0.495401   0.001868  -0.006876   0.003073  -0.004600
     9  H    0.312812   0.001868   0.321971  -0.018227   0.000412  -0.000681
    10  H    0.349725  -0.006876  -0.018227   0.328392  -0.000766   0.000643
    11  O    0.002666   0.003073   0.000412  -0.000766   7.990451   0.211941
    12  H    0.006032  -0.004600  -0.000681   0.000643   0.211941   0.368477
    13  O   -0.006829  -0.001634  -0.000333   0.007164  -0.053947   0.009810
    14  Cu  -0.550494   0.054598  -0.026240  -0.011390  -0.022908  -0.016984
    15  Cl   0.047746  -0.006636   0.006523   0.000480   0.003100  -0.000356
    16  C   -0.150712   0.005027  -0.004412  -0.001102  -0.001009  -0.001297
    17  C    0.146393  -0.003666   0.003745   0.002121   0.000147   0.001098
    18  C   -0.020469   0.000523  -0.004019  -0.000799  -0.000173  -0.000126
    19  H    0.000744  -0.000003  -0.000651  -0.000080   0.000010   0.000018
    20  H    0.001043  -0.000049   0.000896   0.000033   0.000001   0.000003
    21  H   -0.001343   0.000065  -0.000506   0.000069  -0.000006  -0.000005
    22  N    0.021209   0.004378  -0.027751  -0.005094   0.000157  -0.000842
    23  H    0.006864  -0.000200   0.000259   0.000216   0.000007   0.000044
    24  H   -0.013338  -0.000325   0.016327  -0.003128   0.000153   0.000133
    25  H   -0.012101   0.001538  -0.008463   0.001609  -0.000029  -0.000004
    26  O    0.000535  -0.000026   0.000081   0.000098  -0.000015  -0.000015
    27  H   -0.000480  -0.000010  -0.000108   0.000060  -0.000010  -0.000026
    28  O   -0.010413   0.002627  -0.003860   0.001580  -0.000340  -0.000166
    29  O   -0.025860   0.000410  -0.002126   0.004370   0.000007   0.000002
    30  O   -0.040394   0.001311   0.040574  -0.003573   0.000044   0.000448
    31  H   -0.002429  -0.000217   0.001769   0.001339   0.000082   0.000023
    32  H    0.002694   0.000039  -0.004071  -0.000647   0.000038  -0.000001
    33  H    0.002748   0.000009  -0.003147   0.000446  -0.000074   0.000014
    34  H    0.000759   0.000038  -0.000032  -0.001286  -0.000005  -0.000004
              13         14         15         16         17         18
     1  C    0.400170  -0.375814  -0.013652  -0.063621   0.054326  -0.013050
     2  C   -0.171999   0.281411  -0.024156   0.007140  -0.020065   0.009945
     3  C   -0.009789  -0.082932  -0.003521  -0.007615   0.011949  -0.002540
     4  H   -0.001534   0.010464  -0.001960  -0.000012   0.000426  -0.000104
     5  H    0.000063   0.011764  -0.000532  -0.000195  -0.000371   0.000175
     6  H    0.000909  -0.018174   0.002114  -0.000438   0.000242  -0.000004
     7  N   -0.006829  -0.550494   0.047746  -0.150712   0.146393  -0.020469
     8  H   -0.001634   0.054598  -0.006636   0.005027  -0.003666   0.000523
     9  H   -0.000333  -0.026240   0.006523  -0.004412   0.003745  -0.004019
    10  H    0.007164  -0.011390   0.000480  -0.001102   0.002121  -0.000799
    11  O   -0.053947  -0.022908   0.003100  -0.001009   0.000147  -0.000173
    12  H    0.009810  -0.016984  -0.000356  -0.001297   0.001098  -0.000126
    13  O    8.101309   0.162575  -0.000655  -0.035585   0.028367  -0.005523
    14  Cu   0.162575  30.189710  -0.125444  -0.326753   0.204678  -0.070027
    15  Cl  -0.000655  -0.125444  17.705093  -0.045459   0.025586   0.006615
    16  C   -0.035585  -0.326753  -0.045459   7.372176  -2.613064   0.119147
    17  C    0.028367   0.204678   0.025586  -2.613064   9.210343  -0.205963
    18  C   -0.005523  -0.070027   0.006615   0.119147  -0.205963   5.364253
    19  H    0.000342   0.008850  -0.000168  -0.024700  -0.017983   0.390630
    20  H    0.000024   0.005630  -0.000289  -0.009076  -0.033294   0.416978
    21  H   -0.000179  -0.016620   0.000604   0.033237  -0.131916   0.458598
    22  N   -0.001755  -0.423604   0.047850   0.234908  -0.373352   0.070073
    23  H    0.001020   0.039804  -0.005314  -0.117589   0.485658  -0.047181
    24  H   -0.003800  -0.039872   0.004630   0.129624  -0.186844   0.013489
    25  H    0.001726   0.007077  -0.003390  -0.025553  -0.057257   0.007011
    26  O   -0.000086  -0.005889   0.003088   0.339447  -0.116137  -0.024763
    27  H    0.000041   0.003018  -0.001652   0.020501  -0.015302   0.000578
    28  O    0.025320   0.118010  -0.003239   0.450522  -0.160981  -0.018009
    29  O    0.000176   0.079086  -0.060003  -0.004683  -0.023984   0.009715
    30  O    0.000608  -0.008532  -0.000765  -0.011166   0.031084  -0.015367
    31  H    0.000801  -0.009885   0.068620   0.016285  -0.014451  -0.000582
    32  H   -0.000070   0.002648  -0.000205  -0.001939   0.002341   0.000522
    33  H   -0.000298   0.001900  -0.000170   0.002333  -0.004334   0.000711
    34  H   -0.000043  -0.005670   0.002814   0.001869   0.002893  -0.000615
              19         20         21         22         23         24
     1  C    0.000359   0.000478  -0.000959  -0.098177   0.004037   0.004650
     2  C   -0.000035  -0.000687   0.000720   0.084762  -0.002056  -0.002395
     3  C    0.000317  -0.000074  -0.000082  -0.009720   0.000585  -0.004029
     4  H    0.000040  -0.000010  -0.000002  -0.000699   0.000046   0.000406
     5  H    0.000020  -0.000001   0.000012   0.000887   0.000014  -0.000703
     6  H   -0.000001  -0.000001  -0.000003   0.000271   0.000003  -0.000249
     7  N    0.000744   0.001043  -0.001343   0.021209   0.006864  -0.013338
     8  H   -0.000003  -0.000049   0.000065   0.004378  -0.000200  -0.000325
     9  H   -0.000651   0.000896  -0.000506  -0.027751   0.000259   0.016327
    10  H   -0.000080   0.000033   0.000069  -0.005094   0.000216  -0.003128
    11  O    0.000010   0.000001  -0.000006   0.000157   0.000007   0.000153
    12  H    0.000018   0.000003  -0.000005  -0.000842   0.000044   0.000133
    13  O    0.000342   0.000024  -0.000179  -0.001755   0.001020  -0.003800
    14  Cu   0.008850   0.005630  -0.016620  -0.423604   0.039804  -0.039872
    15  Cl  -0.000168  -0.000289   0.000604   0.047850  -0.005314   0.004630
    16  C   -0.024700  -0.009076   0.033237   0.234908  -0.117589   0.129624
    17  C   -0.017983  -0.033294  -0.131916  -0.373352   0.485658  -0.186844
    18  C    0.390630   0.416978   0.458598   0.070073  -0.047181   0.013489
    19  H    0.524828  -0.034151  -0.034024  -0.001129   0.008310  -0.002410
    20  H   -0.034151   0.519984  -0.022634  -0.006112  -0.009722  -0.001392
    21  H   -0.034024  -0.022634   0.521289   0.018557  -0.009152  -0.001487
    22  N   -0.001129  -0.006112   0.018557   7.456006  -0.059472   0.320805
    23  H    0.008310  -0.009722  -0.009152  -0.059472   0.485922  -0.000273
    24  H   -0.002410  -0.001392  -0.001487   0.320805  -0.000273   0.356360
    25  H    0.007486  -0.006770   0.001177   0.309366  -0.000072  -0.053287
    26  O   -0.006066   0.000674   0.009573   0.009809  -0.008190   0.001037
    27  H   -0.000048   0.000141  -0.000998   0.001078   0.000466   0.001428
    28  O   -0.000888  -0.000208   0.000662   0.027796  -0.008047  -0.004661
    29  O    0.000952  -0.002921   0.000612  -0.083722   0.012918  -0.016473
    30  O   -0.001286   0.000504  -0.000537  -0.037684   0.001314   0.043771
    31  H   -0.000147   0.000009  -0.000086   0.000696  -0.002690   0.004527
    32  H    0.000290  -0.000235   0.000097   0.003109  -0.000016  -0.004627
    33  H    0.000027   0.000117   0.000081   0.003139  -0.000150  -0.002758
    34  H   -0.000102   0.000444  -0.000029   0.005276  -0.000409   0.001336
              25         26         27         28         29         30
     1  C   -0.010746  -0.000332   0.000091  -0.054326  -0.001300  -0.005362
     2  C    0.011027  -0.000698  -0.001034   0.034457   0.001160   0.021625
     3  C    0.000645  -0.000045   0.000089  -0.006260  -0.001974  -0.014099
     4  H    0.000040  -0.000007  -0.000004  -0.000079  -0.000077   0.001271
     5  H    0.000221   0.000001  -0.000007   0.000446   0.000053  -0.001171
     6  H    0.000063   0.000005   0.000006  -0.000172  -0.000031  -0.001617
     7  N   -0.012101   0.000535  -0.000480  -0.010413  -0.025860  -0.040394
     8  H    0.001538  -0.000026  -0.000010   0.002627   0.000410   0.001311
     9  H   -0.008463   0.000081  -0.000108  -0.003860  -0.002126   0.040574
    10  H    0.001609   0.000098   0.000060   0.001580   0.004370  -0.003573
    11  O   -0.000029  -0.000015  -0.000010  -0.000340   0.000007   0.000044
    12  H   -0.000004  -0.000015  -0.000026  -0.000166   0.000002   0.000448
    13  O    0.001726  -0.000086   0.000041   0.025320   0.000176   0.000608
    14  Cu   0.007077  -0.005889   0.003018   0.118010   0.079086  -0.008532
    15  Cl  -0.003390   0.003088  -0.001652  -0.003239  -0.060003  -0.000765
    16  C   -0.025553   0.339447   0.020501   0.450522  -0.004683  -0.011166
    17  C   -0.057257  -0.116137  -0.015302  -0.160981  -0.023984   0.031084
    18  C    0.007011  -0.024763   0.000578  -0.018009   0.009715  -0.015367
    19  H    0.007486  -0.006066  -0.000048  -0.000888   0.000952  -0.001286
    20  H   -0.006770   0.000674   0.000141  -0.000208  -0.002921   0.000504
    21  H    0.001177   0.009573  -0.000998   0.000662   0.000612  -0.000537
    22  N    0.309366   0.009809   0.001078   0.027796  -0.083722  -0.037684
    23  H   -0.000072  -0.008190   0.000466  -0.008047   0.012918   0.001314
    24  H   -0.053287   0.001037   0.001428  -0.004661  -0.016473   0.043771
    25  H    0.355146   0.002183  -0.001084   0.009291   0.066933  -0.012974
    26  O    0.002183   8.096907   0.237547  -0.117981   0.000211  -0.000036
    27  H   -0.001084   0.237547   0.306550  -0.001437   0.000015  -0.000106
    28  O    0.009291  -0.117981  -0.001437   8.132835   0.000162   0.000222
    29  O    0.066933   0.000211   0.000015   0.000162   8.305290  -0.000364
    30  O   -0.012974  -0.000036  -0.000106   0.000222  -0.000364   8.240731
    31  H   -0.008760   0.000010   0.000136   0.000480   0.251323   0.000331
    32  H    0.001098  -0.000012  -0.000020   0.000050   0.000075   0.276184
    33  H    0.001216  -0.000039   0.000033  -0.000046   0.000207   0.283737
    34  H   -0.010232   0.000013   0.000016  -0.000027   0.276436   0.000045
              31         32         33         34
     1  C    0.000964  -0.001278   0.000272  -0.000399
     2  C   -0.002889   0.000926  -0.000731   0.000747
     3  C   -0.000542   0.001676   0.000024   0.000012
     4  H   -0.000131   0.000091   0.000261   0.000050
     5  H   -0.000041  -0.000255  -0.000122  -0.000017
     6  H    0.000008   0.000057  -0.000008   0.000000
     7  N   -0.002429   0.002694   0.002748   0.000759
     8  H   -0.000217   0.000039   0.000009   0.000038
     9  H    0.001769  -0.004071  -0.003147  -0.000032
    10  H    0.001339  -0.000647   0.000446  -0.001286
    11  O    0.000082   0.000038  -0.000074  -0.000005
    12  H    0.000023  -0.000001   0.000014  -0.000004
    13  O    0.000801  -0.000070  -0.000298  -0.000043
    14  Cu  -0.009885   0.002648   0.001900  -0.005670
    15  Cl   0.068620  -0.000205  -0.000170   0.002814
    16  C    0.016285  -0.001939   0.002333   0.001869
    17  C   -0.014451   0.002341  -0.004334   0.002893
    18  C   -0.000582   0.000522   0.000711  -0.000615
    19  H   -0.000147   0.000290   0.000027  -0.000102
    20  H    0.000009  -0.000235   0.000117   0.000444
    21  H   -0.000086   0.000097   0.000081  -0.000029
    22  N    0.000696   0.003109   0.003139   0.005276
    23  H   -0.002690  -0.000016  -0.000150  -0.000409
    24  H    0.004527  -0.004627  -0.002758   0.001336
    25  H   -0.008760   0.001098   0.001216  -0.010232
    26  O    0.000010  -0.000012  -0.000039   0.000013
    27  H    0.000136  -0.000020   0.000033   0.000016
    28  O    0.000480   0.000050  -0.000046  -0.000027
    29  O    0.251323   0.000075   0.000207   0.276436
    30  O    0.000331   0.276184   0.283737   0.000045
    31  H    0.343864  -0.000228   0.000020  -0.022839
    32  H   -0.000228   0.320885  -0.018465   0.000038
    33  H    0.000020  -0.018465   0.324696  -0.000015
    34  H   -0.022839   0.000038  -0.000015   0.335654
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.071984   0.061582  -0.004409   0.001865   0.001811  -0.005370
     2  C    0.061582  -0.047457   0.000438  -0.000176  -0.001828   0.002419
     3  C   -0.004409   0.000438   0.001907  -0.000482   0.000394   0.001110
     4  H    0.001865  -0.000176  -0.000482   0.000079  -0.000108   0.000226
     5  H    0.001811  -0.001828   0.000394  -0.000108  -0.000253   0.000335
     6  H   -0.005370   0.002419   0.001110   0.000226   0.000335   0.000435
     7  N   -0.022526   0.010582  -0.003206  -0.000076   0.000799  -0.000538
     8  H    0.007709  -0.006375   0.000841  -0.000282  -0.000231   0.000782
     9  H   -0.004688   0.006308  -0.001058   0.000240   0.000106  -0.000318
    10  H    0.000070  -0.001137   0.000595   0.000024  -0.000006   0.000015
    11  O    0.001005  -0.004409   0.001917  -0.000016  -0.000030   0.000372
    12  H    0.003380  -0.001474  -0.000857  -0.000098  -0.000093   0.000065
    13  O    0.000573  -0.004816   0.003188   0.000038   0.000007   0.000058
    14  Cu   0.027448  -0.011988  -0.000095  -0.000946  -0.000767   0.001155
    15  Cl  -0.002282   0.000793   0.000254   0.000076   0.000040  -0.000084
    16  C    0.013091  -0.011661   0.000906  -0.000120  -0.000207   0.000140
    17  C   -0.010570   0.008549  -0.000328   0.000143   0.000189  -0.000123
    18  C    0.000052   0.000499  -0.000222  -0.000005   0.000001  -0.000004
    19  H   -0.000242   0.000270  -0.000025   0.000004   0.000010  -0.000004
    20  H   -0.000068   0.000100  -0.000019   0.000001   0.000003  -0.000001
    21  H    0.000055  -0.000062   0.000006  -0.000001  -0.000001   0.000001
    22  N    0.006921  -0.007734   0.001771  -0.000052  -0.000059   0.000082
    23  H   -0.000422   0.000298  -0.000029   0.000002   0.000003  -0.000002
    24  H    0.002441  -0.002332   0.000246  -0.000083  -0.000106   0.000081
    25  H   -0.000525   0.000463  -0.000040   0.000030   0.000016  -0.000018
    26  O   -0.000056   0.000005  -0.000009   0.000000   0.000000   0.000000
    27  H    0.000157  -0.000150   0.000006  -0.000001  -0.000002   0.000001
    28  O   -0.001089   0.000730  -0.000481   0.000012   0.000000  -0.000021
    29  O   -0.000029   0.000025   0.000002   0.000004   0.000002  -0.000002
    30  O    0.000351  -0.000243  -0.000006  -0.000031  -0.000032   0.000022
    31  H   -0.000103   0.000004   0.000040   0.000005   0.000002  -0.000002
    32  H   -0.000049  -0.000128   0.000036   0.000011   0.000020  -0.000010
    33  H    0.000071   0.000010  -0.000014  -0.000012  -0.000013   0.000010
    34  H    0.000002   0.000015   0.000001  -0.000001   0.000000   0.000001
               7          8          9         10         11         12
     1  C   -0.022526   0.007709  -0.004688   0.000070   0.001005   0.003380
     2  C    0.010582  -0.006375   0.006308  -0.001137  -0.004409  -0.001474
     3  C   -0.003206   0.000841  -0.001058   0.000595   0.001917  -0.000857
     4  H   -0.000076  -0.000282   0.000240   0.000024  -0.000016  -0.000098
     5  H    0.000799  -0.000231   0.000106  -0.000006  -0.000030  -0.000093
     6  H   -0.000538   0.000782  -0.000318   0.000015   0.000372   0.000065
     7  N    0.126518   0.003053  -0.004842  -0.002629   0.000213   0.000365
     8  H    0.003053  -0.001583   0.000450   0.000038  -0.000205  -0.000344
     9  H   -0.004842   0.000450  -0.003421   0.000358  -0.000062   0.000100
    10  H   -0.002629   0.000038   0.000358  -0.003116   0.000024  -0.000018
    11  O    0.000213  -0.000205  -0.000062   0.000024   0.003005  -0.000957
    12  H    0.000365  -0.000344   0.000100  -0.000018  -0.000957   0.000614
    13  O   -0.018786  -0.000054  -0.000390  -0.000021   0.000124  -0.000040
    14  Cu   0.006097  -0.003283   0.000051   0.003288  -0.001256   0.000039
    15  Cl  -0.003200   0.000340   0.000140  -0.000224   0.000031   0.000030
    16  C    0.013989  -0.001114   0.002997  -0.000276  -0.000180  -0.000087
    17  C   -0.014385   0.000905  -0.002886   0.000099   0.000131   0.000064
    18  C    0.000916   0.000019   0.000115   0.000096  -0.000006   0.000008
    19  H   -0.000304   0.000017  -0.000136   0.000018   0.000003   0.000002
    20  H   -0.000104   0.000007  -0.000050   0.000010   0.000000   0.000001
    21  H    0.000072  -0.000005   0.000043  -0.000005  -0.000001   0.000000
    22  N   -0.020075  -0.000599   0.002716  -0.000037  -0.000011  -0.000053
    23  H   -0.000302   0.000035  -0.000153   0.000006   0.000000   0.000000
    24  H    0.004414  -0.000281   0.000592  -0.000089  -0.000030  -0.000029
    25  H   -0.000854   0.000087  -0.000108  -0.000128   0.000008   0.000009
    26  O    0.000052   0.000000   0.000017  -0.000002  -0.000001   0.000000
    27  H    0.000170  -0.000013   0.000028  -0.000004  -0.000005  -0.000002
    28  O    0.005788  -0.000022   0.000258  -0.000198  -0.000138   0.000029
    29  O   -0.000367   0.000008   0.000015  -0.000009   0.000000   0.000001
    30  O    0.000455  -0.000042   0.000302  -0.000040  -0.000004  -0.000005
    31  H   -0.000307   0.000010  -0.000029  -0.000038   0.000003  -0.000001
    32  H   -0.000224   0.000011   0.000085  -0.000007   0.000001   0.000001
    33  H    0.000185  -0.000007  -0.000040   0.000015   0.000001  -0.000002
    34  H    0.000080  -0.000005  -0.000015   0.000030   0.000000   0.000000
              13         14         15         16         17         18
     1  C    0.000573   0.027448  -0.002282   0.013091  -0.010570   0.000052
     2  C   -0.004816  -0.011988   0.000793  -0.011661   0.008549   0.000499
     3  C    0.003188  -0.000095   0.000254   0.000906  -0.000328  -0.000222
     4  H    0.000038  -0.000946   0.000076  -0.000120   0.000143  -0.000005
     5  H    0.000007  -0.000767   0.000040  -0.000207   0.000189   0.000001
     6  H    0.000058   0.001155  -0.000084   0.000140  -0.000123  -0.000004
     7  N   -0.018786   0.006097  -0.003200   0.013989  -0.014385   0.000916
     8  H   -0.000054  -0.003283   0.000340  -0.001114   0.000905   0.000019
     9  H   -0.000390   0.000051   0.000140   0.002997  -0.002886   0.000115
    10  H   -0.000021   0.003288  -0.000224  -0.000276   0.000099   0.000096
    11  O    0.000124  -0.001256   0.000031  -0.000180   0.000131  -0.000006
    12  H   -0.000040   0.000039   0.000030  -0.000087   0.000064   0.000008
    13  O    0.068724  -0.010744  -0.000426  -0.001067   0.001123  -0.000171
    14  Cu  -0.010744   0.769306   0.012224   0.033549  -0.018577  -0.003114
    15  Cl  -0.000426   0.012224  -0.006221  -0.001506   0.000126   0.000392
    16  C   -0.001067   0.033549  -0.001506  -0.120111   0.100487   0.004129
    17  C    0.001123  -0.018577   0.000126   0.100487  -0.076192  -0.005152
    18  C   -0.000171  -0.003114   0.000392   0.004129  -0.005152  -0.002198
    19  H    0.000052  -0.000914   0.000030   0.003363  -0.002327  -0.000508
    20  H    0.000007  -0.000425   0.000030   0.001797  -0.000291  -0.000795
    21  H   -0.000019   0.000669  -0.000030  -0.003633   0.000423   0.002116
    22  N    0.005242   0.012596  -0.002698  -0.029792   0.019177  -0.000215
    23  H   -0.000095  -0.002636   0.000148   0.007334  -0.005944   0.000232
    24  H   -0.000251   0.000130   0.000190  -0.008635   0.007415   0.001083
    25  H   -0.000047   0.002569  -0.000184   0.001873  -0.002186   0.000052
    26  O   -0.000192  -0.001582   0.000056  -0.000373  -0.002164   0.001026
    27  H   -0.000092   0.000280   0.000000  -0.002655   0.001849   0.000297
    28  O   -0.012090  -0.022211  -0.000005   0.003895  -0.011589   0.003996
    29  O    0.000019   0.000640  -0.000112   0.000321  -0.000238  -0.000262
    30  O   -0.000041  -0.000411   0.000002   0.000046   0.000049  -0.000005
    31  H    0.000014   0.000995  -0.000220   0.000288  -0.000335   0.000029
    32  H    0.000006   0.000370  -0.000021   0.000031  -0.000112   0.000006
    33  H    0.000024  -0.000259   0.000014  -0.000109   0.000204  -0.000047
    34  H    0.000002  -0.000354   0.000061   0.000007   0.000049  -0.000015
              19         20         21         22         23         24
     1  C   -0.000242  -0.000068   0.000055   0.006921  -0.000422   0.002441
     2  C    0.000270   0.000100  -0.000062  -0.007734   0.000298  -0.002332
     3  C   -0.000025  -0.000019   0.000006   0.001771  -0.000029   0.000246
     4  H    0.000004   0.000001  -0.000001  -0.000052   0.000002  -0.000083
     5  H    0.000010   0.000003  -0.000001  -0.000059   0.000003  -0.000106
     6  H   -0.000004  -0.000001   0.000001   0.000082  -0.000002   0.000081
     7  N   -0.000304  -0.000104   0.000072  -0.020075  -0.000302   0.004414
     8  H    0.000017   0.000007  -0.000005  -0.000599   0.000035  -0.000281
     9  H   -0.000136  -0.000050   0.000043   0.002716  -0.000153   0.000592
    10  H    0.000018   0.000010  -0.000005  -0.000037   0.000006  -0.000089
    11  O    0.000003   0.000000  -0.000001  -0.000011   0.000000  -0.000030
    12  H    0.000002   0.000001   0.000000  -0.000053   0.000000  -0.000029
    13  O    0.000052   0.000007  -0.000019   0.005242  -0.000095  -0.000251
    14  Cu  -0.000914  -0.000425   0.000669   0.012596  -0.002636   0.000130
    15  Cl   0.000030   0.000030  -0.000030  -0.002698   0.000148   0.000190
    16  C    0.003363   0.001797  -0.003633  -0.029792   0.007334  -0.008635
    17  C   -0.002327  -0.000291   0.000423   0.019177  -0.005944   0.007415
    18  C   -0.000508  -0.000795   0.002116  -0.000215   0.000232   0.001083
    19  H   -0.000366  -0.000119   0.000198   0.000990  -0.000212   0.000387
    20  H   -0.000119   0.000002   0.000116  -0.000117  -0.000097   0.000292
    21  H    0.000198   0.000116   0.000799  -0.000069   0.000245  -0.000256
    22  N    0.000990  -0.000117  -0.000069   0.119184   0.002271  -0.005952
    23  H   -0.000212  -0.000097   0.000245   0.002271  -0.000896   0.000347
    24  H    0.000387   0.000292  -0.000256  -0.005952   0.000347  -0.004165
    25  H   -0.000063  -0.000072   0.000048  -0.002303   0.000015   0.000650
    26  O   -0.000043  -0.000004   0.000013  -0.000386  -0.000142   0.000057
    27  H    0.000056   0.000027  -0.000044  -0.000319   0.000114  -0.000102
    28  O   -0.000191   0.000019   0.000080  -0.018954  -0.000214   0.000603
    29  O   -0.000013  -0.000019   0.000002   0.000093   0.000056   0.000126
    30  O    0.000004  -0.000007   0.000002   0.000068  -0.000018   0.000071
    31  H    0.000000   0.000002  -0.000004   0.000160  -0.000049  -0.000003
    32  H    0.000005   0.000003  -0.000004  -0.000109   0.000005   0.000115
    33  H    0.000000  -0.000001   0.000001   0.000051   0.000002  -0.000091
    34  H   -0.000003  -0.000003   0.000001   0.000115  -0.000014   0.000002
              25         26         27         28         29         30
     1  C   -0.000525  -0.000056   0.000157  -0.001089  -0.000029   0.000351
     2  C    0.000463   0.000005  -0.000150   0.000730   0.000025  -0.000243
     3  C   -0.000040  -0.000009   0.000006  -0.000481   0.000002  -0.000006
     4  H    0.000030   0.000000  -0.000001   0.000012   0.000004  -0.000031
     5  H    0.000016   0.000000  -0.000002   0.000000   0.000002  -0.000032
     6  H   -0.000018   0.000000   0.000001  -0.000021  -0.000002   0.000022
     7  N   -0.000854   0.000052   0.000170   0.005788  -0.000367   0.000455
     8  H    0.000087   0.000000  -0.000013  -0.000022   0.000008  -0.000042
     9  H   -0.000108   0.000017   0.000028   0.000258   0.000015   0.000302
    10  H   -0.000128  -0.000002  -0.000004  -0.000198  -0.000009  -0.000040
    11  O    0.000008  -0.000001  -0.000005  -0.000138   0.000000  -0.000004
    12  H    0.000009   0.000000  -0.000002   0.000029   0.000001  -0.000005
    13  O   -0.000047  -0.000192  -0.000092  -0.012090   0.000019  -0.000041
    14  Cu   0.002569  -0.001582   0.000280  -0.022211   0.000640  -0.000411
    15  Cl  -0.000184   0.000056   0.000000  -0.000005  -0.000112   0.000002
    16  C    0.001873  -0.000373  -0.002655   0.003895   0.000321   0.000046
    17  C   -0.002186  -0.002164   0.001849  -0.011589  -0.000238   0.000049
    18  C    0.000052   0.001026   0.000297   0.003996  -0.000262  -0.000005
    19  H   -0.000063  -0.000043   0.000056  -0.000191  -0.000013   0.000004
    20  H   -0.000072  -0.000004   0.000027   0.000019  -0.000019  -0.000007
    21  H    0.000048   0.000013  -0.000044   0.000080   0.000002   0.000002
    22  N   -0.002303  -0.000386  -0.000319  -0.018954   0.000093   0.000068
    23  H    0.000015  -0.000142   0.000114  -0.000214   0.000056  -0.000018
    24  H    0.000650   0.000057  -0.000102   0.000603   0.000126   0.000071
    25  H   -0.002737  -0.000015   0.000034  -0.000107   0.000270   0.000008
    26  O   -0.000015   0.002960   0.000408   0.001125  -0.000007  -0.000002
    27  H    0.000034   0.000408  -0.000313   0.000242   0.000003   0.000000
    28  O   -0.000107   0.001125   0.000242   0.084461  -0.000097  -0.000001
    29  O    0.000270  -0.000007   0.000003  -0.000097  -0.000631   0.000006
    30  O    0.000008  -0.000002   0.000000  -0.000001   0.000006  -0.000529
    31  H   -0.000071  -0.000009   0.000002  -0.000199   0.000032  -0.000003
    32  H   -0.000028  -0.000002   0.000000  -0.000020  -0.000005   0.000104
    33  H    0.000025   0.000001  -0.000001   0.000019   0.000002  -0.000011
    34  H    0.000008   0.000000   0.000000   0.000002   0.000034   0.000001
              31         32         33         34
     1  C   -0.000103  -0.000049   0.000071   0.000002
     2  C    0.000004  -0.000128   0.000010   0.000015
     3  C    0.000040   0.000036  -0.000014   0.000001
     4  H    0.000005   0.000011  -0.000012  -0.000001
     5  H    0.000002   0.000020  -0.000013   0.000000
     6  H   -0.000002  -0.000010   0.000010   0.000001
     7  N   -0.000307  -0.000224   0.000185   0.000080
     8  H    0.000010   0.000011  -0.000007  -0.000005
     9  H   -0.000029   0.000085  -0.000040  -0.000015
    10  H   -0.000038  -0.000007   0.000015   0.000030
    11  O    0.000003   0.000001   0.000001   0.000000
    12  H   -0.000001   0.000001  -0.000002   0.000000
    13  O    0.000014   0.000006   0.000024   0.000002
    14  Cu   0.000995   0.000370  -0.000259  -0.000354
    15  Cl  -0.000220  -0.000021   0.000014   0.000061
    16  C    0.000288   0.000031  -0.000109   0.000007
    17  C   -0.000335  -0.000112   0.000204   0.000049
    18  C    0.000029   0.000006  -0.000047  -0.000015
    19  H    0.000000   0.000005   0.000000  -0.000003
    20  H    0.000002   0.000003  -0.000001  -0.000003
    21  H   -0.000004  -0.000004   0.000001   0.000001
    22  N    0.000160  -0.000109   0.000051   0.000115
    23  H   -0.000049   0.000005   0.000002  -0.000014
    24  H   -0.000003   0.000115  -0.000091   0.000002
    25  H   -0.000071  -0.000028   0.000025   0.000008
    26  O   -0.000009  -0.000002   0.000001   0.000000
    27  H    0.000002   0.000000  -0.000001   0.000000
    28  O   -0.000199  -0.000020   0.000019   0.000002
    29  O    0.000032  -0.000005   0.000002   0.000034
    30  O   -0.000003   0.000104  -0.000011   0.000001
    31  H   -0.000035   0.000000   0.000002   0.000018
    32  H    0.000000  -0.000192   0.000046   0.000002
    33  H    0.000002   0.000046  -0.000035  -0.000001
    34  H    0.000018   0.000002  -0.000001  -0.000056
 Mulliken charges and spin densities:
               1          2
     1  C    0.571380   0.004172
     2  C   -0.016382  -0.008881
     3  C   -0.478727   0.002378
     4  H    0.194389   0.000271
     5  H    0.198072  -0.000002
     6  H    0.137292   0.000815
     7  N   -0.463125   0.081023
     8  H    0.234712  -0.000133
     9  H    0.440930  -0.003272
    10  H    0.407545  -0.003299
    11  O   -0.381953  -0.000473
    12  H    0.437587   0.000647
    13  O   -0.446364   0.029862
    14  Cu  -0.043990   0.791845
    15  Cl  -0.627293  -0.002236
    16  C    0.713763   0.006717
    17  C   -0.232433  -0.012417
    18  C   -0.439650   0.002345
    19  H    0.180650  -0.000061
    20  H    0.180665   0.000224
    21  H    0.175216   0.000755
    22  N   -0.491022   0.081901
    23  H    0.223045  -0.000113
    24  H    0.443373  -0.003163
    25  H    0.425868  -0.003320
    26  O   -0.420882   0.000731
    27  H    0.450529  -0.000030
    28  O   -0.413321   0.033633
    29  O   -0.786590  -0.000130
    30  O   -0.788772   0.000061
    31  H    0.374633   0.000200
    32  H    0.419211  -0.000053
    33  H    0.408362   0.000040
    34  H    0.413281  -0.000038
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.571380   0.004172
     2  C    0.218330  -0.009014
     3  C    0.051026   0.003462
     7  N    0.385350   0.074452
    11  O    0.055633   0.000175
    13  O   -0.446364   0.029862
    14  Cu  -0.043990   0.791845
    15  Cl  -0.627293  -0.002236
    16  C    0.713763   0.006717
    17  C   -0.009388  -0.012530
    18  C    0.096881   0.003263
    22  N    0.378220   0.075418
    26  O    0.029647   0.000702
    28  O   -0.413321   0.033633
    29  O    0.001323   0.000032
    30  O    0.038802   0.000047
 APT charges:
               1
     1  C    1.587875
     2  C    0.280669
     3  C    0.016025
     4  H    0.029540
     5  H    0.013174
     6  H   -0.002480
     7  N   -0.753450
     8  H    0.034967
     9  H    0.349721
    10  H    0.251102
    11  O   -0.978404
    12  H    0.456138
    13  O   -1.200533
    14  Cu   1.891620
    15  Cl  -1.023467
    16  C    1.579266
    17  C    0.291080
    18  C    0.045540
    19  H    0.003007
    20  H    0.012402
    21  H    0.021623
    22  N   -0.836045
    23  H    0.031508
    24  H    0.332844
    25  H    0.382070
    26  O   -0.967920
    27  H    0.434499
    28  O   -1.197191
    29  O   -0.870071
    30  O   -0.789701
    31  H    0.497374
    32  H    0.363380
    33  H    0.361408
    34  H    0.352432
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.587875
     2  C    0.315636
     3  C    0.056259
     7  N   -0.152627
    11  O   -0.522266
    13  O   -1.200533
    14  Cu   1.891620
    15  Cl  -1.023467
    16  C    1.579266
    17  C    0.322587
    18  C    0.082572
    22  N   -0.121131
    26  O   -0.533421
    28  O   -1.197191
    29  O   -0.020265
    30  O   -0.064913
 Electronic spatial extent (au):  <R**2>=           5105.4986
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.5570    Y=             15.5697    Z=              0.6944  Tot=             16.2377
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.8244   YY=            -99.3381   ZZ=            -92.3112
   XY=              5.6307   XZ=             13.5878   YZ=             11.2864
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.0001   YY=            -18.5135   ZZ=            -11.4866
   XY=              5.6307   XZ=             13.5878   YZ=             11.2864
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            150.6795  YYY=            170.4602  ZZZ=             33.8162  XYY=             -3.0604
  XXY=             23.0041  XXZ=            -36.4152  XZZ=            -29.2955  YZZ=             15.3215
  YYZ=            -13.4735  XYZ=            -17.2981
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2659.4373 YYYY=          -1120.3099 ZZZZ=           -857.4861 XXXY=             20.6320
 XXXZ=             15.6647 YYYX=             46.0374 YYYZ=            135.5658 ZZZX=             98.9239
 ZZZY=             65.6615 XXYY=           -800.6015 XXZZ=           -747.0269 YYZZ=           -403.9966
 XXYZ=             57.8615 YYXZ=             24.1379 ZZXY=             60.3117
 N-N= 1.940859834543D+03 E-N=-1.074891057993D+04  KE= 2.890817746421D+03
  Exact polarizability: 199.250  -2.185 163.439   2.608   5.934 165.265
 Approx polarizability: 166.490  -1.733 143.938   1.155   3.818 149.021
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00210      -2.35847      -0.84156      -0.78670
     2  C(13)             -0.00232      -2.61175      -0.93194      -0.87119
     3  C(13)              0.00119       1.34041       0.47829       0.44711
     4  H(1)               0.00020       0.87471       0.31212       0.29177
     5  H(1)              -0.00003      -0.14188      -0.05062      -0.04732
     6  H(1)               0.00047       2.11643       0.75519       0.70596
     7  N(14)              0.07254      23.43878       8.36354       7.81833
     8  H(1)              -0.00002      -0.08021      -0.02862      -0.02675
     9  H(1)              -0.00143      -6.37666      -2.27535      -2.12702
    10  H(1)              -0.00159      -7.09417      -2.53138      -2.36636
    11  O(17)              0.00352      -2.13632      -0.76229      -0.71260
    12  H(1)               0.00035       1.58624       0.56601       0.52911
    13  O(17)              0.04839     -29.33556     -10.46766      -9.78529
    14  Cu(63)            -0.00680      -8.07128      -2.88003      -2.69229
    15  Cl(35)            -0.00260      -1.13841      -0.40621      -0.37973
    16  C(13)             -0.00242      -2.72419      -0.97206      -0.90869
    17  C(13)             -0.00229      -2.57751      -0.91972      -0.85977
    18  C(13)              0.00080       0.89520       0.31943       0.29861
    19  H(1)              -0.00003      -0.13385      -0.04776      -0.04465
    20  H(1)               0.00014       0.63819       0.22772       0.21288
    21  H(1)               0.00039       1.75256       0.62536       0.58459
    22  N(14)              0.06854      22.14486       7.90184       7.38673
    23  H(1)               0.00007       0.31540       0.11254       0.10521
    24  H(1)              -0.00141      -6.28416      -2.24234      -2.09617
    25  H(1)              -0.00156      -6.99080      -2.49449      -2.33188
    26  O(17)             -0.00031       0.18968       0.06768       0.06327
    27  H(1)               0.00002       0.06915       0.02467       0.02307
    28  O(17)              0.05473     -33.17548     -11.83783     -11.06615
    29  O(17)             -0.00031       0.18980       0.06773       0.06331
    30  O(17)             -0.00065       0.39229       0.13998       0.13085
    31  H(1)               0.00000       0.01345       0.00480       0.00449
    32  H(1)              -0.00001      -0.04734      -0.01689      -0.01579
    33  H(1)               0.00000      -0.00416      -0.00148      -0.00139
    34  H(1)               0.00000      -0.00894      -0.00319      -0.00298
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.012036     -0.013101      0.001065
     2   Atom        0.010729     -0.006698     -0.004030
     3   Atom        0.004284     -0.001810     -0.002475
     4   Atom        0.001850     -0.000794     -0.001056
     5   Atom        0.001749      0.000018     -0.001768
     6   Atom        0.002308     -0.000976     -0.001332
     7   Atom        0.050556     -0.017958     -0.032597
     8   Atom        0.006171     -0.003254     -0.002917
     9   Atom       -0.004490      0.015311     -0.010821
    10   Atom       -0.004491     -0.010923      0.015414
    11   Atom        0.008788     -0.006307     -0.002481
    12   Atom        0.002633     -0.001515     -0.001118
    13   Atom        0.038978     -0.065589      0.026612
    14   Atom        2.083181     -2.124384      0.041203
    15   Atom       -0.003550      0.005874     -0.002324
    16   Atom        0.011357     -0.011798      0.000440
    17   Atom        0.009594     -0.005956     -0.003638
    18   Atom        0.002716     -0.001046     -0.001670
    19   Atom        0.000929      0.000576     -0.001505
    20   Atom        0.001729     -0.000140     -0.001589
    21   Atom        0.002021     -0.000802     -0.001219
    22   Atom        0.058721     -0.005921     -0.052800
    23   Atom        0.006771     -0.003378     -0.003393
    24   Atom       -0.003808      0.016198     -0.012390
    25   Atom       -0.001453     -0.009898      0.011351
    26   Atom        0.016102     -0.010205     -0.005897
    27   Atom        0.001326     -0.001968      0.000642
    28   Atom        0.014994     -0.070076      0.055083
    29   Atom       -0.000552     -0.002713      0.003265
    30   Atom       -0.002591      0.005151     -0.002559
    31   Atom       -0.002058     -0.002248      0.004306
    32   Atom       -0.001527      0.002925     -0.001398
    33   Atom       -0.001906      0.003981     -0.002075
    34   Atom       -0.000984     -0.001583      0.002567
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.001248     -0.002482      0.004462
     2   Atom        0.001536     -0.000476      0.002208
     3   Atom        0.003438     -0.000579     -0.000145
     4   Atom        0.001979      0.001450      0.000990
     5   Atom        0.002641     -0.000381     -0.000380
     6   Atom        0.000720      0.000109      0.000086
     7   Atom        0.095981      0.084076      0.059534
     8   Atom       -0.001978      0.003495     -0.000297
     9   Atom        0.008472      0.006137      0.004992
    10   Atom        0.005890      0.009973      0.004151
    11   Atom       -0.001605     -0.001625      0.001895
    12   Atom       -0.000013     -0.001125      0.000189
    13   Atom       -0.030247     -0.115484      0.021993
    14   Atom       -0.145028      0.479507      2.969116
    15   Atom        0.003288     -0.002114     -0.008736
    16   Atom       -0.003554      0.004223      0.005982
    17   Atom       -0.002952      0.003033      0.002080
    18   Atom       -0.003562      0.001730     -0.001011
    19   Atom       -0.002810      0.001118     -0.001161
    20   Atom       -0.002431     -0.000490      0.000501
    21   Atom       -0.001130      0.000712     -0.000168
    22   Atom       -0.106760     -0.067394      0.050394
    23   Atom        0.000691     -0.001771      0.000194
    24   Atom       -0.007375     -0.004639      0.004840
    25   Atom       -0.006602     -0.012753      0.002960
    26   Atom       -0.001191      0.003039      0.002919
    27   Atom        0.000877      0.003067      0.001234
    28   Atom        0.038598      0.122865      0.035034
    29   Atom        0.000331     -0.003052     -0.000641
    30   Atom        0.000278      0.000058      0.001152
    31   Atom        0.001403     -0.003384     -0.003380
    32   Atom        0.000107      0.000051      0.001287
    33   Atom        0.000292     -0.000006     -0.000465
    34   Atom        0.000128     -0.001556     -0.000450
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0145    -1.949    -0.695    -0.650 -0.0715  0.9559 -0.2850
     1 C(13)  Bbb     0.0020     0.262     0.093     0.087  0.1940  0.2936  0.9360
              Bcc     0.0126     1.687     0.602     0.563  0.9784  0.0117 -0.2064
 
              Baa    -0.0081    -1.084    -0.387    -0.361 -0.0834  0.8705 -0.4850
     2 C(13)  Bbb    -0.0028    -0.375    -0.134    -0.125 -0.0243  0.4848  0.8743
              Bcc     0.0109     1.458     0.520     0.486  0.9962  0.0847 -0.0193
 
              Baa    -0.0034    -0.452    -0.161    -0.151 -0.4143  0.9018 -0.1226
     3 C(13)  Bbb    -0.0025    -0.336    -0.120    -0.112  0.0133  0.1406  0.9900
              Bcc     0.0059     0.788     0.281     0.263  0.9100  0.4085 -0.0703
 
              Baa    -0.0020    -1.053    -0.376    -0.351 -0.2214  0.8174 -0.5318
     4 H(1)   Bbb    -0.0016    -0.850    -0.303    -0.284 -0.5293  0.3573  0.7696
              Bcc     0.0036     1.903     0.679     0.635  0.8191  0.4518  0.3535
 
              Baa    -0.0019    -1.040    -0.371    -0.347 -0.4519  0.7108  0.5390
     5 H(1)   Bbb    -0.0018    -0.942    -0.336    -0.314  0.3841 -0.3903  0.8367
              Bcc     0.0037     1.982     0.707     0.661  0.8051  0.5852 -0.0966
 
              Baa    -0.0014    -0.722    -0.258    -0.241  0.0235 -0.2654  0.9639
     6 H(1)   Bbb    -0.0011    -0.592    -0.211    -0.197 -0.2068  0.9420  0.2644
              Bcc     0.0025     1.314     0.469     0.438  0.9781  0.2055  0.0328
 
              Baa    -0.0857    -3.304    -1.179    -1.102 -0.4710  0.8558 -0.2139
     7 N(14)  Bbb    -0.0848    -3.271    -1.167    -1.091 -0.4971 -0.0573  0.8658
              Bcc     0.1705     6.575     2.346     2.193  0.7287  0.5141  0.4524
 
              Baa    -0.0043    -2.287    -0.816    -0.763 -0.3585 -0.4518  0.8169
     8 H(1)   Bbb    -0.0034    -1.829    -0.652    -0.610  0.0036  0.8744  0.4852
              Bcc     0.0077     4.116     1.469     1.373  0.9335 -0.1768  0.3118
 
              Baa    -0.0146    -7.769    -2.772    -2.591 -0.5242  0.0064  0.8515
     9 H(1)   Bbb    -0.0054    -2.889    -1.031    -0.964  0.7680 -0.4286  0.4760
              Bcc     0.0200    10.658     3.803     3.555  0.3680  0.9035  0.2198
 
              Baa    -0.0145    -7.750    -2.765    -2.585 -0.5561  0.8281  0.0704
    10 H(1)   Bbb    -0.0062    -3.317    -1.184    -1.106  0.7290  0.5267 -0.4372
              Bcc     0.0207    11.067     3.949     3.691  0.3991  0.1918  0.8966
 
              Baa    -0.0071     0.516     0.184     0.172  0.0572  0.9315 -0.3592
    11 O(17)  Bbb    -0.0021     0.152     0.054     0.051  0.1879  0.3433  0.9202
              Bcc     0.0092    -0.669    -0.239    -0.223  0.9805 -0.1202 -0.1554
 
              Baa    -0.0017    -0.884    -0.315    -0.295 -0.1547  0.7858 -0.5988
    12 H(1)   Bbb    -0.0013    -0.688    -0.245    -0.229  0.2187  0.6183  0.7549
              Bcc     0.0029     1.572     0.561     0.524  0.9635 -0.0142 -0.2675
 
              Baa    -0.0846     6.125     2.185     2.043  0.6844  0.3453  0.6422
    13 O(17)  Bbb    -0.0700     5.069     1.809     1.691 -0.1267  0.9237 -0.3616
              Bcc     0.1547   -11.193    -3.994    -3.734  0.7180 -0.1661 -0.6759
 
              Baa    -4.2266  -598.411  -213.528  -199.608  0.0624  0.8160 -0.5747
    14 Cu(63) Bbb     1.8041   255.432    91.144    85.203  0.7119 -0.4400 -0.5474
              Bcc     2.4225   342.979   122.384   114.406  0.6995  0.3750  0.6084
 
              Baa    -0.0079    -0.412    -0.147    -0.137  0.0060  0.5353  0.8447
    15 Cl(35) Bbb    -0.0045    -0.236    -0.084    -0.079  0.9712 -0.2044  0.1226
              Bcc     0.0124     0.648     0.231     0.216  0.2383  0.8196 -0.5211
 
              Baa    -0.0151    -2.033    -0.725    -0.678  0.1836  0.9001 -0.3951
    16 C(13)  Bbb     0.0023     0.302     0.108     0.101 -0.2360  0.4306  0.8712
              Bcc     0.0129     1.730     0.617     0.577  0.9542 -0.0667  0.2915
 
              Baa    -0.0081    -1.091    -0.389    -0.364  0.2268  0.8163 -0.5312
    17 C(13)  Bbb    -0.0025    -0.335    -0.120    -0.112 -0.0712  0.5578  0.8269
              Bcc     0.0106     1.426     0.509     0.476  0.9713 -0.1497  0.1847
 
              Baa    -0.0032    -0.429    -0.153    -0.143  0.5218  0.8527 -0.0268
    18 C(13)  Bbb    -0.0022    -0.300    -0.107    -0.100 -0.2183  0.1638  0.9620
              Bcc     0.0054     0.728     0.260     0.243  0.8247 -0.4961  0.2716
 
              Baa    -0.0021    -1.125    -0.401    -0.375  0.4933  0.7246  0.4812
    19 H(1)   Bbb    -0.0019    -1.029    -0.367    -0.343 -0.5199 -0.1979  0.8310
              Bcc     0.0040     2.154     0.768     0.718  0.6974 -0.6601  0.2791
 
              Baa    -0.0019    -1.011    -0.361    -0.337  0.4229  0.7367 -0.5278
    20 H(1)   Bbb    -0.0016    -0.852    -0.304    -0.284  0.3964  0.3733  0.8387
              Bcc     0.0035     1.863     0.665     0.622  0.8149 -0.5639 -0.1342
 
              Baa    -0.0014    -0.741    -0.264    -0.247 -0.2867 -0.2900  0.9130
    21 H(1)   Bbb    -0.0012    -0.624    -0.223    -0.208  0.2388  0.9013  0.3613
              Bcc     0.0026     1.365     0.487     0.455  0.9278 -0.3217  0.1892
 
              Baa    -0.0853    -3.289    -1.174    -1.097  0.4319  0.8198 -0.3760
    22 N(14)  Bbb    -0.0845    -3.259    -1.163    -1.087  0.4996  0.1296  0.8565
              Bcc     0.1698     6.547     2.336     2.184  0.7509 -0.5577 -0.3537
 
              Baa    -0.0039    -2.076    -0.741    -0.693  0.1717 -0.5429  0.8221
    23 H(1)   Bbb    -0.0032    -1.718    -0.613    -0.573  0.0387  0.8375  0.5450
              Bcc     0.0071     3.794     1.354     1.266  0.9844  0.0618 -0.1648
 
              Baa    -0.0145    -7.740    -2.762    -2.582  0.3623 -0.0596  0.9302
    24 H(1)   Bbb    -0.0053    -2.809    -1.002    -0.937  0.8730  0.3713 -0.3162
              Bcc     0.0198    10.549     3.764     3.519 -0.3265  0.9266  0.1866
 
              Baa    -0.0143    -7.625    -2.721    -2.543  0.6056  0.7669  0.2126
    25 H(1)   Bbb    -0.0061    -3.272    -1.167    -1.091 -0.5869  0.6108 -0.5315
              Bcc     0.0204    10.896     3.888     3.635 -0.5375  0.1971  0.8199
 
              Baa    -0.0119     0.861     0.307     0.287  0.0885  0.8773 -0.4718
    26 O(17)  Bbb    -0.0046     0.336     0.120     0.112 -0.1002  0.4791  0.8720
              Bcc     0.0165    -1.197    -0.427    -0.399  0.9910 -0.0299  0.1304
 
              Baa    -0.0025    -1.360    -0.485    -0.454  0.2629  0.7876 -0.5573
    27 H(1)   Bbb    -0.0019    -0.994    -0.355    -0.332  0.6443 -0.5732 -0.5063
              Bcc     0.0044     2.354     0.840     0.785  0.7182  0.2259  0.6581
 
              Baa    -0.0931     6.735     2.403     2.247  0.7298 -0.4733 -0.4933
    28 O(17)  Bbb    -0.0776     5.612     2.002     1.872  0.2472  0.8555 -0.4550
              Bcc     0.1706   -12.347    -4.406    -4.119  0.6374  0.2101  0.7414
 
              Baa    -0.0028     0.201     0.072     0.067 -0.0108  0.9949  0.1000
    29 O(17)  Bbb    -0.0022     0.162     0.058     0.054  0.8759 -0.0389  0.4809
              Bcc     0.0050    -0.364    -0.130    -0.121 -0.4824 -0.0928  0.8710
 
              Baa    -0.0027     0.198     0.070     0.066 -0.1293 -0.1390  0.9818
    30 O(17)  Bbb    -0.0026     0.188     0.067     0.063  0.9910 -0.0538  0.1229
              Bcc     0.0053    -0.386    -0.138    -0.129  0.0357  0.9888  0.1447
 
              Baa    -0.0037    -1.965    -0.701    -0.655  0.1382  0.8897  0.4351
    31 H(1)   Bbb    -0.0035    -1.870    -0.667    -0.624  0.9194 -0.2787  0.2777
              Bcc     0.0072     3.835     1.369     1.279 -0.3683 -0.3616  0.8565
 
              Baa    -0.0018    -0.936    -0.334    -0.312 -0.0912 -0.2622  0.9607
    32 H(1)   Bbb    -0.0015    -0.815    -0.291    -0.272  0.9955 -0.0474  0.0815
              Bcc     0.0033     1.751     0.625     0.584  0.0242  0.9638  0.2654
 
              Baa    -0.0021    -1.127    -0.402    -0.376 -0.0836  0.0798  0.9933
    33 H(1)   Bbb    -0.0019    -1.024    -0.365    -0.341  0.9953 -0.0424  0.0872
              Bcc     0.0040     2.151     0.767     0.717  0.0491  0.9959 -0.0759
 
              Baa    -0.0016    -0.879    -0.314    -0.293  0.3882  0.8902  0.2384
    34 H(1)   Bbb    -0.0016    -0.827    -0.295    -0.276  0.8527 -0.4451  0.2736
              Bcc     0.0032     1.706     0.609     0.569 -0.3497 -0.0971  0.9318
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon May 17 13:41:51 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.79285380D+00 6.12559460D+00 2.73211196D-01
 Polarizability= 1.99250425D+02-2.18535360D+00 1.63438824D+02
                 2.60786583D+00 5.93448765D+00 1.65265017D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -18.9420   -7.7998   -0.0048   -0.0045    0.0038    9.8879
 Low frequencies ---   19.3565   25.2507   29.8108
 Diagonal vibrational polarizability:
      806.1985502     422.9972009     357.3564722
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     18.9498                22.7591                29.7889
 Red. masses --      4.8407                 4.2555                 6.0248
 Frc consts  --      0.0010                 0.0013                 0.0031
 IR Inten    --      0.5560                 0.8669                17.3261
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.03     0.01  -0.01   0.06    -0.03  -0.02   0.00
     2   6     0.03   0.02  -0.04    -0.01  -0.03   0.07    -0.05  -0.10   0.04
     3   6     0.03   0.03  -0.07     0.04  -0.08   0.11     0.06  -0.21   0.16
     4   1     0.05   0.04  -0.08     0.02  -0.09   0.12     0.04  -0.26   0.18
     5   1     0.01   0.02  -0.08     0.10  -0.06   0.11     0.18  -0.15   0.18
     6   1     0.03   0.03  -0.09     0.03  -0.12   0.15     0.04  -0.30   0.20
     7   7     0.04   0.03  -0.01    -0.01   0.03   0.01    -0.04   0.01  -0.02
     8   1     0.05   0.03  -0.03    -0.08  -0.05   0.08    -0.18  -0.17   0.03
     9   1     0.03   0.02  -0.03     0.01   0.03  -0.05     0.03   0.02  -0.05
    10   1     0.07   0.05  -0.01    -0.04   0.08   0.02    -0.08   0.04  -0.02
    11   8    -0.01   0.00  -0.05     0.02  -0.05   0.09    -0.01  -0.09   0.06
    12   1     0.00   0.01  -0.07     0.02  -0.10   0.12     0.00  -0.22   0.13
    13   8     0.00   0.00   0.00     0.01   0.04   0.02    -0.04   0.12  -0.08
    14  29     0.02   0.00   0.03    -0.01   0.03   0.00    -0.04   0.06  -0.04
    15  17     0.04   0.01   0.04     0.02  -0.01  -0.08     0.22   0.06  -0.02
    16   6     0.01   0.01   0.06    -0.01   0.04   0.01    -0.06  -0.06   0.05
    17   6     0.03   0.03   0.05    -0.02  -0.04   0.06    -0.04   0.05  -0.02
    18   6     0.04   0.03   0.04    -0.10  -0.07   0.15     0.01   0.06  -0.13
    19   1     0.04   0.02   0.03    -0.17  -0.01   0.16     0.05  -0.01  -0.17
    20   1     0.05   0.05   0.04    -0.10  -0.13   0.19     0.01   0.14  -0.17
    21   1     0.03   0.04   0.06    -0.11  -0.10   0.18     0.01   0.06  -0.13
    22   7     0.04   0.02   0.04    -0.01   0.00   0.03    -0.04   0.06  -0.03
    23   1     0.03   0.04   0.07     0.05  -0.11   0.04    -0.08   0.12   0.03
    24   1     0.04   0.02   0.03    -0.03   0.00   0.00    -0.04   0.06  -0.01
    25   1     0.02   0.03   0.04     0.01   0.01   0.03    -0.03   0.04  -0.03
    26   8     0.00   0.01   0.07    -0.01   0.06   0.00    -0.08  -0.13   0.09
    27   1    -0.01   0.00   0.08     0.00   0.11  -0.03    -0.09  -0.19   0.13
    28   8     0.00  -0.01   0.06     0.00   0.08  -0.02    -0.06  -0.06   0.05
    29   8    -0.35  -0.19  -0.17     0.08  -0.04   0.02     0.02  -0.04  -0.09
    30   8     0.04   0.01  -0.12    -0.02  -0.02  -0.33     0.00   0.04   0.08
    31   1    -0.28  -0.15  -0.12     0.07  -0.03  -0.02     0.08   0.00  -0.07
    32   1     0.06   0.06  -0.17    -0.01   0.10  -0.44     0.02   0.00   0.13
    33   1     0.02  -0.05  -0.16    -0.05  -0.17  -0.42    -0.01   0.10   0.11
    34   1    -0.60  -0.35  -0.07     0.10  -0.08   0.02    -0.04  -0.07  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     37.4051                47.4682                58.0213
 Red. masses --      4.9501                 6.0821                 5.7169
 Frc consts  --      0.0041                 0.0081                 0.0113
 IR Inten    --      0.0560                11.5564                 6.7261
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.11  -0.04    -0.04  -0.04   0.02    -0.03   0.03  -0.07
     2   6    -0.02  -0.02   0.02    -0.04   0.04  -0.02    -0.01  -0.08  -0.03
     3   6    -0.05   0.00   0.13    -0.05   0.05  -0.09     0.03  -0.13   0.07
     4   1    -0.05  -0.11   0.17    -0.05   0.12  -0.12     0.06  -0.23   0.11
     5   1    -0.09   0.07   0.22    -0.05   0.00  -0.14     0.05  -0.05   0.15
     6   1    -0.05   0.06   0.07    -0.05   0.04  -0.06     0.02  -0.13   0.03
     7   7    -0.03  -0.10   0.07    -0.04   0.05  -0.03     0.01  -0.07   0.00
     8   1     0.00  -0.08  -0.07    -0.03   0.08   0.03    -0.05  -0.15  -0.09
     9   1    -0.05  -0.09   0.12    -0.06   0.04  -0.10     0.02  -0.06   0.03
    10   1     0.00  -0.16   0.06    -0.03   0.12  -0.02     0.01  -0.10   0.00
    11   8    -0.03   0.25  -0.09    -0.04  -0.08   0.03    -0.05   0.10  -0.12
    12   1    -0.04   0.26  -0.09    -0.04  -0.05   0.01    -0.04   0.07  -0.12
    13   8    -0.02   0.09  -0.04    -0.04  -0.07   0.04    -0.04   0.04  -0.07
    14  29    -0.02  -0.06   0.05    -0.03  -0.05   0.04    -0.01  -0.03   0.00
    15  17     0.00  -0.07  -0.01     0.17  -0.03   0.06     0.10   0.07   0.17
    16   6    -0.01  -0.02   0.03     0.01   0.09  -0.06     0.02   0.03  -0.08
    17   6     0.00   0.08  -0.03    -0.01   0.08  -0.05    -0.02  -0.07  -0.02
    18   6     0.11   0.13  -0.13     0.13   0.16  -0.06    -0.16  -0.14   0.11
    19   1     0.20   0.05  -0.15     0.24   0.14   0.01    -0.27  -0.03   0.14
    20   1     0.11   0.20  -0.17     0.10   0.15  -0.06    -0.18  -0.23   0.16
    21   1     0.12   0.17  -0.16     0.14   0.27  -0.14    -0.16  -0.20   0.13
    22   7     0.00   0.02   0.00    -0.03  -0.06   0.05    -0.03  -0.01  -0.03
    23   1    -0.08   0.16  -0.01    -0.12   0.11  -0.12     0.07  -0.18  -0.05
    24   1     0.05   0.01  -0.01     0.02  -0.06   0.14    -0.04  -0.01  -0.08
    25   1    -0.02   0.03   0.00    -0.08  -0.14   0.02    -0.03   0.04  -0.02
    26   8    -0.01  -0.01   0.02     0.04   0.23  -0.15     0.08   0.16  -0.18
    27   1    -0.02  -0.07   0.06     0.05   0.24  -0.15     0.11   0.20  -0.20
    28   8    -0.03  -0.09   0.07    -0.02  -0.02   0.02     0.02  -0.02  -0.02
    29   8     0.06   0.03   0.02     0.09  -0.13   0.05    -0.08   0.10   0.01
    30   8     0.11  -0.07  -0.17    -0.20   0.00  -0.05     0.08  -0.05   0.03
    31   1     0.04   0.01   0.01     0.12  -0.09   0.04    -0.03   0.11   0.08
    32   1     0.12   0.04  -0.26    -0.17   0.02  -0.07     0.06  -0.07   0.05
    33   1     0.19  -0.19  -0.24    -0.32  -0.02  -0.07     0.14  -0.03   0.05
    34   1     0.08   0.02   0.01     0.13  -0.06   0.03    -0.15   0.14   0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --     76.9475                89.0707               100.0984
 Red. masses --      4.7336                 6.1119                 6.5408
 Frc consts  --      0.0165                 0.0286                 0.0386
 IR Inten    --      9.1328                 5.4432                 9.8893
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.06    -0.08   0.00  -0.02     0.03   0.00   0.03
     2   6     0.04  -0.06  -0.02     0.03  -0.01  -0.03    -0.03   0.02   0.03
     3   6     0.14  -0.16   0.08     0.03   0.00  -0.14    -0.12   0.10   0.01
     4   1     0.17  -0.25   0.11     0.12   0.02  -0.15    -0.16   0.13   0.00
     5   1     0.22  -0.08   0.15    -0.04  -0.01  -0.13    -0.18   0.07  -0.01
     6   1     0.12  -0.22   0.06     0.01   0.00  -0.23    -0.09   0.18   0.03
     7   7     0.06   0.02  -0.04     0.06  -0.01   0.09    -0.05  -0.07   0.02
     8   1    -0.05  -0.13  -0.06     0.09   0.00  -0.05     0.05   0.05   0.03
     9   1     0.10   0.02  -0.08     0.07   0.00   0.16    -0.06  -0.06   0.14
    10   1     0.06   0.07  -0.03     0.12  -0.08   0.08    -0.10  -0.22  -0.01
    11   8    -0.01   0.07  -0.11    -0.13  -0.11  -0.05     0.06   0.00   0.08
    12   1     0.01   0.02  -0.11    -0.08  -0.20  -0.08     0.04   0.02   0.11
    13   8     0.00   0.05  -0.04    -0.12   0.11   0.01     0.05  -0.01  -0.02
    14  29     0.04   0.02  -0.01    -0.02   0.11   0.09     0.00   0.02  -0.14
    15  17    -0.10   0.05   0.05    -0.02   0.01  -0.03     0.02   0.11   0.12
    16   6     0.03  -0.01   0.00     0.07  -0.02  -0.04    -0.05   0.02  -0.02
    17   6     0.03  -0.01   0.00    -0.06  -0.03  -0.06    -0.02  -0.02   0.01
    18   6     0.11   0.04  -0.04    -0.04  -0.05  -0.15     0.10   0.06   0.02
    19   1     0.19   0.01   0.00     0.02  -0.04  -0.09     0.18   0.04   0.08
    20   1     0.09   0.04  -0.05    -0.16  -0.05  -0.18     0.10   0.04   0.03
    21   1     0.13   0.09  -0.10     0.02  -0.06  -0.26     0.10   0.16  -0.03
    22   7     0.01  -0.07   0.05    -0.12  -0.01   0.06    -0.02  -0.13   0.04
    23   1    -0.05   0.02  -0.03    -0.11  -0.04  -0.12    -0.10   0.01  -0.03
    24   1     0.01  -0.07   0.13    -0.15   0.00   0.12    -0.02  -0.12   0.18
    25   1    -0.01  -0.14   0.04    -0.17  -0.07   0.04    -0.01  -0.26   0.02
    26   8     0.02  -0.06   0.03     0.13  -0.10  -0.10    -0.10  -0.03   0.05
    27   1     0.03  -0.04   0.02     0.22  -0.08  -0.08    -0.13   0.01   0.01
    28   8     0.05   0.04  -0.03     0.11   0.08   0.02    -0.04   0.11  -0.12
    29   8    -0.07  -0.03   0.14     0.03  -0.13   0.09    -0.05  -0.15   0.17
    30   8    -0.28  -0.05  -0.03     0.14  -0.12  -0.01     0.16  -0.19  -0.02
    31   1    -0.07  -0.02   0.12     0.04  -0.08   0.01     0.00  -0.09   0.13
    32   1    -0.29  -0.03  -0.05     0.17  -0.03  -0.09     0.22  -0.08  -0.12
    33   1    -0.43  -0.06  -0.05     0.16  -0.22  -0.07     0.17  -0.32  -0.10
    34   1     0.04   0.06   0.09     0.16  -0.09   0.05     0.12   0.02   0.09
                     10                     11                     12
                      A                      A                      A
 Frequencies --    118.1676               129.5179               145.9222
 Red. masses --      4.2091                 8.6583                 6.3773
 Frc consts  --      0.0346                 0.0856                 0.0800
 IR Inten    --     11.4416                 7.2023                27.0322
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00     0.04   0.09  -0.06     0.02   0.00  -0.01
     2   6     0.04  -0.04   0.01    -0.01   0.05  -0.04     0.02  -0.02   0.00
     3   6    -0.07   0.07  -0.07    -0.02   0.07  -0.03    -0.02   0.02   0.00
     4   1    -0.03   0.07  -0.07    -0.10   0.13  -0.05    -0.02   0.00   0.00
     5   1    -0.20   0.04  -0.05     0.03   0.02  -0.10    -0.08   0.02   0.02
     6   1    -0.05   0.17  -0.15     0.00   0.05   0.06    -0.02   0.07  -0.04
     7   7     0.04  -0.17   0.13    -0.03   0.03  -0.08     0.02  -0.08   0.04
     8   1     0.18  -0.01  -0.03    -0.01   0.06  -0.03     0.07  -0.02  -0.02
     9   1     0.02  -0.15   0.32    -0.06   0.01  -0.14     0.02  -0.06   0.15
    10   1     0.06  -0.37   0.09    -0.01   0.10  -0.06     0.01  -0.19   0.02
    11   8     0.01  -0.08   0.02     0.12  -0.19   0.12     0.03  -0.03   0.01
    12   1     0.02  -0.14   0.04     0.12  -0.40   0.27     0.03  -0.06   0.03
    13   8     0.00   0.10  -0.04     0.03   0.38  -0.24     0.02   0.06  -0.04
    14  29     0.01   0.01   0.00     0.01  -0.06   0.00     0.01   0.05  -0.04
    15  17     0.06  -0.01  -0.03    -0.06   0.01  -0.06    -0.14   0.05   0.15
    16   6     0.00   0.03   0.02     0.00  -0.05   0.04     0.00  -0.02   0.04
    17   6     0.02   0.03   0.02     0.00  -0.03   0.03     0.02   0.04   0.01
    18   6     0.00   0.02   0.03     0.02  -0.02   0.02    -0.05  -0.01   0.00
    19   1    -0.02   0.02   0.01     0.03  -0.02   0.03    -0.12  -0.02  -0.07
    20   1     0.02   0.03   0.03     0.02  -0.02   0.02    -0.02   0.02  -0.01
    21   1    -0.01   0.01   0.06     0.02  -0.01   0.01    -0.07  -0.07   0.07
    22   7     0.03   0.04  -0.01     0.00  -0.04   0.04     0.03   0.09  -0.05
    23   1     0.04   0.03   0.03    -0.01  -0.02   0.02     0.07   0.03   0.05
    24   1     0.05   0.03  -0.06    -0.01  -0.03   0.06     0.02   0.09  -0.08
    25   1     0.03   0.08   0.00    -0.01  -0.04   0.04     0.08   0.10  -0.04
    26   8    -0.01   0.00   0.04     0.05   0.12  -0.07     0.03   0.09  -0.03
    27   1    -0.01   0.00   0.04     0.04   0.09  -0.05     0.02   0.03   0.00
    28   8     0.01   0.05   0.00    -0.04  -0.24   0.15    -0.04  -0.17   0.13
    29   8    -0.04   0.19  -0.10    -0.13   0.02   0.21     0.23  -0.22  -0.21
    30   8    -0.18  -0.22   0.01     0.04   0.04   0.00    -0.07  -0.02  -0.01
    31   1    -0.04   0.13   0.00    -0.15   0.02   0.21     0.22  -0.15  -0.37
    32   1    -0.35  -0.14  -0.06     0.13   0.01   0.03    -0.18   0.01  -0.03
    33   1    -0.01  -0.30  -0.03    -0.04   0.07   0.02     0.06  -0.05  -0.01
    34   1    -0.18   0.14  -0.04    -0.01   0.14   0.16     0.18  -0.49  -0.14
                     13                     14                     15
                      A                      A                      A
 Frequencies --    158.9782               170.9935               182.0306
 Red. masses --      5.7313                 5.3858                 3.2198
 Frc consts  --      0.0853                 0.0928                 0.0629
 IR Inten    --     16.7661                 6.5150               110.1259
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.00   0.02    -0.04   0.08   0.00    -0.05   0.00   0.03
     2   6     0.04   0.06  -0.01    -0.04   0.08  -0.01    -0.02   0.00   0.02
     3   6     0.11  -0.01   0.01     0.05   0.00   0.01    -0.02  -0.01   0.01
     4   1     0.07   0.05   0.00     0.02   0.04   0.00     0.03  -0.04   0.02
     5   1     0.23  -0.02  -0.05     0.17   0.00  -0.04    -0.05   0.02   0.05
     6   1     0.11  -0.09   0.12     0.04  -0.10   0.10    -0.03   0.00  -0.04
     7   7     0.03   0.15  -0.10    -0.03   0.16  -0.07    -0.01   0.01   0.04
     8   1    -0.05   0.07   0.04    -0.12   0.07   0.02    -0.02   0.00   0.01
     9   1     0.03   0.13  -0.26    -0.06   0.13  -0.26     0.02   0.02   0.11
    10   1     0.01   0.31  -0.08    -0.01   0.36  -0.04    -0.03  -0.07   0.03
    11   8     0.06   0.07   0.00    -0.05  -0.05   0.04    -0.08   0.00  -0.01
    12   1     0.04   0.16  -0.03    -0.03  -0.14   0.07    -0.06   0.01  -0.04
    13   8     0.07  -0.13   0.08    -0.06   0.18  -0.04    -0.06  -0.03   0.05
    14  29     0.00   0.05   0.02     0.00  -0.03   0.02     0.02   0.09  -0.06
    15  17    -0.01   0.04  -0.08    -0.04  -0.08   0.11     0.01  -0.10   0.01
    16   6    -0.07  -0.03   0.03     0.00   0.00  -0.03     0.02  -0.05   0.02
    17   6    -0.06   0.01   0.00     0.01  -0.06   0.01     0.03  -0.05   0.03
    18   6    -0.05   0.01  -0.02     0.10   0.02   0.06     0.08  -0.02   0.05
    19   1    -0.05  -0.01  -0.04     0.19   0.03   0.15     0.13  -0.01   0.10
    20   1    -0.04   0.04  -0.03     0.09  -0.04   0.09     0.07  -0.05   0.07
    21   1    -0.06   0.01  -0.01     0.11   0.12  -0.02     0.09   0.04   0.01
    22   7    -0.06   0.00   0.00     0.00  -0.13   0.05     0.03  -0.08   0.04
    23   1    -0.07   0.03   0.01    -0.04  -0.05  -0.04     0.01  -0.04   0.01
    24   1    -0.06   0.00   0.02     0.01  -0.13   0.11    -0.02  -0.06   0.14
    25   1    -0.05  -0.02  -0.01    -0.01  -0.20   0.03     0.04  -0.19   0.02
    26   8    -0.04   0.08  -0.04    -0.03  -0.05   0.02     0.03   0.04  -0.02
    27   1    -0.05   0.05  -0.02    -0.03   0.01  -0.02     0.03   0.04  -0.03
    28   8    -0.10  -0.16   0.11     0.02   0.11  -0.11     0.00  -0.13   0.06
    29   8    -0.01   0.04  -0.02     0.10   0.09  -0.25    -0.07   0.05  -0.03
    30   8     0.04  -0.36   0.04     0.07  -0.11   0.02     0.01   0.05   0.00
    31   1    -0.01   0.04  -0.02     0.11   0.01  -0.10    -0.11   0.01  -0.03
    32   1     0.17  -0.44   0.11     0.26  -0.17   0.08     0.04   0.17  -0.11
    33   1    -0.14  -0.27   0.08    -0.21  -0.03   0.04    -0.05  -0.09  -0.09
    34   1     0.03   0.08  -0.04    -0.16   0.04  -0.16     0.45   0.61  -0.30
                     16                     17                     18
                      A                      A                      A
 Frequencies --    191.1588               199.5279               205.3341
 Red. masses --      1.4667                 8.9780                 4.1010
 Frc consts  --      0.0316                 0.2106                 0.1019
 IR Inten    --    112.1713                39.5427                 5.2119
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.01   0.01    -0.09  -0.01   0.04     0.03   0.05   0.06
     2   6    -0.03   0.00   0.01    -0.04  -0.01   0.04     0.12   0.04   0.05
     3   6    -0.03  -0.01   0.01    -0.04  -0.01   0.00     0.16   0.02  -0.04
     4   1    -0.03  -0.02   0.02     0.05  -0.07   0.02     0.31  -0.02  -0.03
     5   1    -0.04   0.00   0.02    -0.12   0.03   0.08     0.11   0.05   0.02
     6   1    -0.03   0.00   0.00    -0.06   0.02  -0.12     0.12  -0.01  -0.18
     7   7    -0.03   0.01   0.00    -0.02   0.00   0.10     0.13   0.02   0.11
     8   1    -0.04   0.00   0.01    -0.02  -0.01   0.02     0.17   0.04   0.02
     9   1    -0.02   0.01   0.02    -0.01   0.00   0.14     0.13   0.03   0.20
    10   1    -0.04  -0.01   0.00    -0.01  -0.06   0.09     0.14  -0.07   0.10
    11   8    -0.04   0.00   0.00    -0.13  -0.01   0.00    -0.04  -0.01  -0.01
    12   1    -0.04   0.02  -0.01    -0.11  -0.01  -0.04     0.00  -0.06  -0.07
    13   8    -0.03  -0.03   0.01    -0.10  -0.01   0.07    -0.01   0.09   0.12
    14  29     0.00   0.03  -0.03     0.01  -0.09   0.06     0.03   0.00   0.00
    15  17     0.00   0.00  -0.02    -0.02   0.35  -0.15     0.01  -0.03   0.01
    16   6     0.03  -0.02   0.01     0.03  -0.07  -0.02    -0.12  -0.04  -0.07
    17   6     0.02  -0.03   0.02     0.08  -0.10   0.02    -0.05  -0.04  -0.05
    18   6     0.05  -0.01   0.01     0.17  -0.04   0.09     0.00   0.00  -0.03
    19   1     0.08  -0.02   0.03     0.24  -0.03   0.15    -0.02  -0.07  -0.12
    20   1     0.04  -0.01   0.01     0.20  -0.08   0.13     0.13   0.06  -0.03
    21   1     0.06   0.01  -0.01     0.16   0.08   0.06    -0.07   0.03   0.08
    22   7     0.02  -0.03   0.03     0.08  -0.13   0.02    -0.02  -0.09  -0.08
    23   1     0.01  -0.02   0.01     0.06  -0.10   0.00    -0.06  -0.02  -0.04
    24   1     0.01  -0.02   0.03     0.06  -0.13   0.06    -0.01  -0.09  -0.09
    25   1     0.03  -0.02   0.03     0.07  -0.18   0.01    -0.02  -0.05  -0.07
    26   8     0.04   0.01  -0.01     0.00   0.02  -0.01    -0.18   0.05  -0.04
    27   1     0.04   0.02  -0.02    -0.05   0.03  -0.04    -0.25   0.06  -0.08
    28   8     0.02  -0.05   0.02     0.00  -0.13  -0.05    -0.14  -0.07  -0.10
    29   8     0.04   0.06   0.02     0.04   0.00  -0.15     0.01   0.00   0.04
    30   8     0.01   0.00   0.00     0.02   0.03   0.01     0.02   0.07  -0.01
    31   1     0.08   0.02   0.17     0.06   0.02  -0.14     0.04  -0.01   0.11
    32   1     0.01   0.02  -0.01    -0.06   0.14  -0.09    -0.31   0.11  -0.05
    33   1    -0.01  -0.02  -0.01     0.03  -0.10  -0.06     0.27   0.03   0.00
    34   1    -0.70  -0.53   0.36     0.27   0.29  -0.27    -0.26  -0.19   0.16
                     19                     20                     21
                      A                      A                      A
 Frequencies --    217.5279               241.8359               244.0854
 Red. masses --      2.3287                 1.1809                 1.2174
 Frc consts  --      0.0649                 0.0407                 0.0427
 IR Inten    --     34.5343                10.6285                 6.8066
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.02  -0.02     0.00   0.01  -0.01     0.01   0.01  -0.02
     2   6     0.06  -0.03  -0.01     0.00   0.02  -0.02     0.01   0.03  -0.03
     3   6     0.02   0.00  -0.02    -0.02   0.03   0.06    -0.01   0.03   0.06
     4   1     0.01   0.01  -0.03     0.19  -0.25   0.16     0.21  -0.27   0.17
     5   1    -0.01  -0.01  -0.03    -0.21   0.21   0.33    -0.19   0.22   0.35
     6   1     0.03   0.03  -0.02    -0.05   0.15  -0.27    -0.05   0.14  -0.28
     7   7     0.04  -0.07   0.00     0.00   0.01  -0.01     0.01   0.01  -0.03
     8   1     0.09  -0.02  -0.02     0.01   0.01  -0.03     0.00   0.01  -0.04
     9   1     0.05  -0.07   0.06    -0.01   0.00  -0.02     0.00   0.01  -0.02
    10   1     0.05  -0.13   0.00     0.01   0.02  -0.01     0.01   0.02  -0.02
    11   8     0.09   0.02  -0.01    -0.01  -0.05  -0.01     0.01  -0.05  -0.01
    12   1     0.08   0.03   0.00    -0.01  -0.01  -0.05     0.01   0.00  -0.05
    13   8     0.08  -0.03  -0.02    -0.01  -0.01   0.01     0.01  -0.02   0.00
    14  29    -0.02   0.00   0.01     0.01  -0.01   0.00     0.00   0.00   0.00
    15  17    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.04   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    17   6    -0.09  -0.02   0.01     0.01   0.00   0.00    -0.01   0.01  -0.01
    18   6    -0.02   0.02   0.00    -0.02  -0.02  -0.04     0.00   0.03   0.04
    19   1     0.12   0.09   0.20    -0.12  -0.14  -0.25     0.12   0.19   0.31
    20   1    -0.21  -0.09   0.01     0.17   0.13  -0.08    -0.25  -0.17   0.09
    21   1     0.09   0.09  -0.24    -0.11  -0.09   0.18     0.13   0.10  -0.24
    22   7    -0.11  -0.08   0.08     0.01   0.02  -0.01    -0.02   0.00   0.00
    23   1    -0.15  -0.01  -0.04     0.02   0.01   0.02    -0.02   0.00  -0.03
    24   1    -0.14  -0.06   0.23     0.01   0.02   0.01    -0.01  -0.01  -0.01
    25   1    -0.11  -0.22   0.06     0.01   0.01  -0.01    -0.02   0.00   0.00
    26   8    -0.01  -0.01  -0.03    -0.01   0.02   0.01     0.00  -0.03  -0.01
    27   1     0.04   0.01  -0.03    -0.02   0.04  -0.01     0.02  -0.06   0.02
    28   8    -0.03   0.01   0.05     0.00   0.01  -0.01     0.00  -0.01   0.02
    29   8     0.03   0.05  -0.08     0.00   0.00   0.01     0.00   0.00   0.00
    30   8     0.00   0.09   0.03     0.00  -0.01   0.02     0.00   0.00  -0.03
    31   1     0.08   0.02   0.06     0.00   0.00   0.00     0.00   0.00  -0.01
    32   1     0.33   0.33  -0.19     0.35   0.10  -0.07    -0.21  -0.15   0.11
    33   1    -0.35  -0.19  -0.18    -0.43  -0.13  -0.09     0.27   0.16   0.10
    34   1    -0.19   0.05  -0.01     0.00  -0.01   0.01     0.00   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    253.8745               266.2524               282.5951
 Red. masses --      1.6004                 1.2314                 1.1837
 Frc consts  --      0.0608                 0.0514                 0.0557
 IR Inten    --     21.4595                72.2448               397.4256
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.03    -0.01   0.01  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.03    -0.02   0.03  -0.03     0.00  -0.01   0.00
     3   6     0.01   0.00  -0.02     0.02   0.00   0.02    -0.01   0.00   0.00
     4   1    -0.01   0.06  -0.04     0.02  -0.04   0.03     0.00   0.00   0.00
     5   1     0.05  -0.05  -0.08     0.06   0.03   0.04    -0.02   0.00   0.00
     6   1     0.01  -0.04   0.04     0.01  -0.03   0.03    -0.01   0.01  -0.02
     7   7     0.00   0.01   0.03    -0.02   0.05  -0.03     0.00   0.00   0.00
     8   1     0.00   0.01   0.03    -0.05   0.02  -0.03     0.00  -0.01   0.00
     9   1     0.00   0.01   0.01    -0.02   0.05   0.01     0.02   0.00   0.01
    10   1     0.00   0.02   0.03    -0.02   0.03  -0.04     0.00  -0.01   0.00
    11   8    -0.04   0.01   0.01     0.00  -0.02   0.00     0.01   0.01   0.00
    12   1    -0.03  -0.02   0.00     0.00   0.01   0.00     0.00   0.01   0.01
    13   8    -0.03   0.03   0.03     0.00  -0.02  -0.01     0.00   0.00  -0.01
    14  29     0.02  -0.01  -0.01     0.00  -0.01   0.00    -0.01   0.00   0.00
    15  17     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    16   6     0.01   0.02  -0.04     0.01   0.01   0.00     0.00   0.00   0.00
    17   6     0.04   0.06  -0.06     0.00   0.01   0.00     0.00   0.00   0.00
    18   6    -0.04   0.04   0.06    -0.01   0.00   0.00     0.00   0.01   0.01
    19   1     0.03   0.27   0.36    -0.03   0.01  -0.01    -0.01   0.00   0.00
    20   1    -0.32  -0.23   0.13    -0.02   0.00   0.00     0.02   0.01   0.01
    21   1     0.11   0.05  -0.23    -0.01  -0.02   0.01    -0.01   0.01   0.03
    22   7     0.04   0.07  -0.07     0.00   0.02   0.00     0.00   0.00   0.00
    23   1     0.08   0.02  -0.05     0.01   0.01   0.00     0.00   0.00   0.00
    24   1     0.06   0.06  -0.07     0.01   0.01   0.00     0.02  -0.01  -0.01
    25   1     0.04   0.10  -0.07     0.00   0.01   0.00     0.00   0.01   0.00
    26   8    -0.02  -0.04   0.00     0.01   0.00   0.01     0.01  -0.01  -0.01
    27   1    -0.05  -0.13   0.06     0.01  -0.01   0.01     0.01  -0.01   0.00
    28   8    -0.01  -0.05  -0.02     0.01   0.01   0.00     0.00   0.00   0.01
    29   8    -0.01  -0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00  -0.02   0.03     0.00  -0.01   0.08     0.10   0.00   0.00
    31   1    -0.03  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    32   1     0.35   0.13  -0.10    -0.36   0.46  -0.37    -0.74  -0.02  -0.01
    33   1    -0.46  -0.19  -0.11     0.33  -0.56  -0.22    -0.65   0.09  -0.02
    34   1     0.01  -0.09   0.05     0.00  -0.01   0.00     0.01  -0.01   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    288.6338               298.0125               306.7295
 Red. masses --      2.5607                 2.9777                 4.4884
 Frc consts  --      0.1257                 0.1558                 0.2488
 IR Inten    --      9.1641                29.8170                23.3013
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00  -0.01     0.00  -0.02  -0.07    -0.07  -0.01   0.05
     2   6    -0.02   0.00   0.00    -0.01   0.00  -0.05    -0.09  -0.04   0.05
     3   6    -0.04   0.01   0.04    -0.10   0.07   0.15    -0.02  -0.11  -0.14
     4   1    -0.16   0.07   0.02    -0.52   0.19   0.12     0.34  -0.19  -0.13
     5   1     0.02  -0.03  -0.03     0.09  -0.03  -0.03    -0.20  -0.04   0.00
     6   1    -0.01   0.01   0.17     0.01   0.10   0.56    -0.11  -0.12  -0.50
     7   7    -0.02   0.00   0.00    -0.01  -0.03  -0.03    -0.06   0.05   0.04
     8   1    -0.03  -0.01   0.00    -0.01  -0.02  -0.07    -0.11  -0.02   0.08
     9   1    -0.02   0.00   0.00    -0.01  -0.02   0.01    -0.05   0.05  -0.01
    10   1    -0.02   0.00   0.00     0.01  -0.06  -0.03    -0.09   0.09   0.05
    11   8    -0.04  -0.02  -0.02    -0.03  -0.09  -0.09    -0.02   0.10   0.10
    12   1    -0.03  -0.03  -0.04    -0.01  -0.07  -0.15    -0.06   0.07   0.19
    13   8    -0.03  -0.01   0.00    -0.01  -0.04  -0.02    -0.04   0.00  -0.04
    14  29     0.08  -0.01  -0.01     0.09   0.03   0.05     0.15  -0.04  -0.03
    15  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    16   6    -0.01   0.01   0.06    -0.05   0.00  -0.05    -0.05   0.04   0.03
    17   6     0.00  -0.03   0.06    -0.05   0.01  -0.05    -0.12   0.06   0.00
    18   6    -0.05  -0.11  -0.18    -0.01   0.07   0.07    -0.09   0.10   0.02
    19   1     0.12  -0.03   0.05    -0.08   0.04  -0.02    -0.15   0.04  -0.09
    20   1    -0.48  -0.15  -0.27     0.19   0.08   0.12     0.06   0.16   0.03
    21   1     0.19  -0.23  -0.56    -0.13   0.15   0.24    -0.18   0.11   0.17
    22   7    -0.01   0.00   0.05    -0.04  -0.04  -0.04    -0.09  -0.05   0.01
    23   1    -0.02   0.00   0.08    -0.06   0.01  -0.07    -0.16   0.07  -0.03
    24   1    -0.02   0.00   0.03    -0.05  -0.03   0.00    -0.07  -0.05   0.07
    25   1     0.01   0.00   0.05    -0.06  -0.06  -0.04    -0.10  -0.09   0.00
    26   8    -0.06   0.13   0.08    -0.04  -0.06  -0.06     0.03  -0.06  -0.06
    27   1    -0.13   0.20   0.00    -0.01  -0.09  -0.02     0.15  -0.08   0.00
    28   8    -0.02   0.04  -0.01    -0.04  -0.01   0.01    -0.03   0.06   0.12
    29   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.01  -0.02
    30   8     0.01   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    31   1    -0.02   0.00  -0.04     0.03   0.01   0.03     0.02   0.03  -0.01
    32   1    -0.12  -0.03   0.01     0.00   0.01   0.00    -0.03  -0.02   0.01
    33   1    -0.06   0.03   0.01    -0.01   0.02   0.00     0.10   0.02   0.02
    34   1     0.04   0.00  -0.03    -0.04   0.02   0.01    -0.02   0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    309.3491               329.1812               397.6444
 Red. masses --      5.9202                 1.1253                 2.8596
 Frc consts  --      0.3338                 0.0718                 0.2664
 IR Inten    --     20.9812               164.4706                28.2969
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.05  -0.05     0.00   0.00   0.00    -0.09   0.10  -0.10
     2   6    -0.10  -0.11  -0.03     0.00   0.00   0.00    -0.06   0.16  -0.13
     3   6    -0.13  -0.11  -0.11     0.00   0.00   0.00     0.13   0.00   0.01
     4   1     0.11  -0.22  -0.08     0.00   0.00   0.00     0.09  -0.07   0.04
     5   1    -0.33  -0.05   0.04     0.00   0.00   0.00     0.41   0.10   0.03
     6   1    -0.17  -0.02  -0.40     0.00   0.00   0.00     0.08  -0.21   0.15
     7   7    -0.06   0.01  -0.03     0.00   0.00   0.00    -0.01  -0.02   0.13
     8   1    -0.14  -0.10   0.00     0.00   0.00   0.00     0.00   0.05  -0.29
     9   1     0.01   0.02  -0.05     0.00   0.00   0.00    -0.11   0.01   0.43
    10   1    -0.06   0.05  -0.02     0.00   0.00   0.00     0.09  -0.37   0.08
    11   8     0.14   0.10   0.09    -0.01   0.00   0.00     0.03  -0.03   0.12
    12   1     0.04   0.13   0.27     0.00   0.00   0.00    -0.07   0.26   0.12
    13   8     0.04  -0.05  -0.17     0.00   0.00   0.00    -0.03  -0.12  -0.10
    14  29     0.03   0.10   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    15  17    -0.01  -0.03   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01  -0.04  -0.09     0.01   0.01   0.00    -0.02  -0.01   0.01
    17   6     0.07  -0.07  -0.06     0.02   0.03  -0.01    -0.01  -0.01   0.01
    18   6     0.08  -0.06   0.01    -0.03   0.00  -0.01     0.01  -0.01   0.00
    19   1     0.12   0.00   0.11    -0.06   0.02  -0.02     0.04  -0.02   0.01
    20   1     0.03  -0.15   0.04    -0.04   0.00  -0.01     0.00   0.00  -0.01
    21   1     0.11  -0.01  -0.07    -0.02  -0.04   0.01     0.02   0.01  -0.02
    22   7     0.06   0.00  -0.07     0.01   0.02   0.00     0.01   0.00  -0.02
    23   1     0.11  -0.08  -0.04     0.03   0.02  -0.01     0.00   0.00   0.03
    24   1     0.01   0.01  -0.08     0.01   0.02   0.04     0.00   0.00  -0.05
    25   1     0.05   0.03  -0.06     0.01  -0.06  -0.02     0.02   0.03  -0.01
    26   8    -0.14   0.05   0.02     0.00   0.00   0.02     0.00   0.00  -0.01
    27   1    -0.31   0.05  -0.03    -0.02  -0.03   0.03     0.03   0.03  -0.03
    28   8    -0.04  -0.07  -0.16     0.01  -0.01   0.00    -0.01   0.01   0.01
    29   8     0.00  -0.02   0.02     0.01  -0.07  -0.02     0.00   0.00   0.00
    30   8    -0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00  -0.02
    31   1     0.03  -0.03   0.08     0.50   0.10   0.48     0.01   0.00   0.01
    32   1     0.02   0.08  -0.06    -0.04  -0.03   0.01     0.11  -0.09   0.07
    33   1     0.03  -0.09  -0.04     0.01   0.02   0.01    -0.14   0.10   0.03
    34   1    -0.05   0.04   0.02    -0.39   0.58   0.00     0.00   0.02   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    408.0044               501.4059               520.3029
 Red. masses --      2.6379                 2.3534                 2.3678
 Frc consts  --      0.2587                 0.3486                 0.3777
 IR Inten    --     35.6410                50.7164                63.1724
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.01    -0.05  -0.02  -0.01    -0.09  -0.03  -0.01
     2   6     0.01  -0.02   0.02     0.04  -0.05  -0.02     0.08  -0.08  -0.04
     3   6    -0.02   0.00   0.00    -0.03   0.01   0.02    -0.02   0.03   0.03
     4   1    -0.02   0.01   0.00    -0.16   0.00   0.03    -0.22  -0.01   0.05
     5   1    -0.05  -0.01   0.00    -0.11   0.00   0.03    -0.13   0.03   0.06
     6   1    -0.01   0.03  -0.01     0.03   0.17   0.08     0.09   0.27   0.12
     7   7     0.01   0.01  -0.01     0.11   0.05   0.02     0.18   0.02  -0.01
     8   1     0.00  -0.01   0.03     0.04  -0.07  -0.04     0.11  -0.10  -0.09
     9   1     0.02   0.00  -0.06     0.16   0.04  -0.09     0.22   0.00  -0.21
    10   1     0.00   0.06   0.00     0.16   0.18   0.05     0.23   0.26   0.03
    11   8    -0.01   0.00  -0.01     0.00   0.02   0.05    -0.02   0.04   0.12
    12   1     0.00  -0.03  -0.01    -0.05   0.09   0.11    -0.12   0.24   0.20
    13   8     0.00   0.01   0.01    -0.04  -0.02  -0.05    -0.09  -0.03  -0.05
    14  29     0.00   0.00   0.00    -0.02   0.01   0.00     0.00  -0.01  -0.02
    15  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    16   6    -0.11  -0.07   0.07    -0.06   0.04   0.01     0.04  -0.02   0.00
    17   6    -0.07  -0.11   0.12     0.06   0.07   0.02    -0.03  -0.03  -0.01
    18   6     0.11  -0.03   0.02    -0.05  -0.01  -0.03     0.01   0.01   0.01
    19   1     0.35  -0.13   0.11    -0.15   0.03  -0.08     0.06  -0.01   0.04
    20   1     0.05   0.02  -0.02    -0.20   0.03  -0.09     0.09  -0.01   0.04
    21   1     0.16   0.14  -0.16     0.02  -0.23  -0.05    -0.02   0.12   0.02
    22   7     0.04   0.07  -0.13     0.16  -0.10  -0.02    -0.08   0.04   0.02
    23   1     0.00  -0.01   0.29     0.06   0.10   0.07    -0.05  -0.05  -0.05
    24   1     0.00   0.07  -0.39     0.20  -0.10   0.15    -0.08   0.03  -0.08
    25   1     0.16   0.33  -0.07     0.21  -0.29  -0.05    -0.13   0.17   0.04
    26   8     0.02  -0.03  -0.11     0.00  -0.04  -0.07     0.00   0.02   0.04
    27   1     0.25   0.23  -0.22     0.14  -0.09   0.02    -0.07   0.04   0.00
    28   8    -0.05   0.11   0.06    -0.06   0.04   0.05     0.03  -0.03  -0.03
    29   8    -0.01  -0.03   0.01     0.02   0.01  -0.01    -0.02  -0.01   0.01
    30   8     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    31   1     0.18   0.11   0.06    -0.32  -0.40   0.21     0.28   0.38  -0.21
    32   1     0.06   0.06  -0.04     0.00   0.00   0.00    -0.01   0.03  -0.02
    33   1    -0.08  -0.08  -0.04     0.05   0.00   0.00     0.02  -0.03  -0.01
    34   1    -0.05   0.13   0.00    -0.03   0.03   0.00     0.03  -0.06   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    545.1546               555.6495               557.2815
 Red. masses --      4.0870                 1.8485                 1.3564
 Frc consts  --      0.7156                 0.3363                 0.2482
 IR Inten    --     36.3410               122.1413               184.6505
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.06  -0.03     0.01   0.04   0.00     0.02   0.02  -0.01
     2   6    -0.04   0.01   0.09    -0.01  -0.02  -0.01    -0.02   0.00   0.01
     3   6    -0.04   0.01   0.03    -0.02  -0.04  -0.02    -0.02  -0.02  -0.01
     4   1    -0.04   0.06   0.01    -0.02   0.01  -0.04     0.00   0.01  -0.02
     5   1    -0.09  -0.03   0.00    -0.04  -0.06  -0.04    -0.01  -0.04  -0.03
     6   1    -0.04   0.03   0.00    -0.01  -0.02   0.00    -0.03  -0.04  -0.01
     7   7     0.04   0.20   0.23    -0.01  -0.02  -0.02    -0.02   0.01   0.02
     8   1    -0.07   0.03   0.13    -0.01  -0.06  -0.04    -0.03  -0.01   0.00
     9   1     0.11   0.21   0.22     0.01  -0.02  -0.05     0.00   0.02   0.04
    10   1     0.11   0.18   0.23     0.00   0.02  -0.01    -0.01  -0.01   0.01
    11   8     0.01   0.00  -0.13     0.02  -0.06   0.03     0.02  -0.03  -0.01
    12   1     0.11  -0.58   0.06    -0.07   0.79  -0.39     0.00   0.27  -0.19
    13   8     0.07  -0.06  -0.14     0.00   0.05   0.04     0.02   0.02   0.01
    14  29    -0.03  -0.01  -0.01    -0.01   0.00   0.00    -0.01   0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.05   0.01   0.02     0.04   0.01   0.02    -0.03   0.03  -0.01
    17   6    -0.05  -0.03  -0.06    -0.04  -0.03  -0.05     0.04   0.03   0.01
    18   6    -0.01   0.01  -0.01    -0.01   0.01   0.00    -0.01  -0.01  -0.01
    19   1     0.01   0.03   0.03     0.02   0.01   0.03    -0.08   0.01  -0.04
    20   1     0.04  -0.03   0.03     0.04  -0.04   0.03    -0.09   0.01  -0.04
    21   1    -0.04   0.09   0.00    -0.03   0.08   0.00     0.02  -0.13  -0.01
    22   7    -0.02  -0.11  -0.14    -0.02  -0.08  -0.13     0.07  -0.07   0.04
    23   1    -0.06  -0.04  -0.08    -0.04  -0.04  -0.07     0.03   0.04   0.00
    24   1     0.03  -0.13  -0.21    -0.01  -0.08  -0.15     0.15  -0.09   0.00
    25   1    -0.01   0.01  -0.11     0.03  -0.04  -0.12    -0.02   0.03   0.05
    26   8     0.01   0.06   0.10     0.00   0.05   0.08    -0.01  -0.02  -0.04
    27   1    -0.14   0.04   0.06    -0.12   0.03   0.05     0.04  -0.12   0.05
    28   8     0.07   0.02   0.08     0.06   0.03   0.07    -0.03   0.01   0.02
    29   8    -0.01   0.00   0.01     0.01   0.00   0.00    -0.04   0.00   0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.11   0.15  -0.09    -0.12  -0.17   0.11     0.44   0.63  -0.38
    32   1     0.07  -0.01   0.01     0.01   0.02  -0.01     0.02   0.00   0.00
    33   1    -0.02   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    34   1     0.01  -0.04   0.01    -0.02   0.03   0.00     0.07  -0.14   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    562.7511               610.0966               645.3714
 Red. masses --      2.5489                 1.5109                 3.4628
 Frc consts  --      0.4756                 0.3313                 0.8498
 IR Inten    --     29.0887               123.5825                39.1957
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00  -0.02     0.00   0.01  -0.01     0.05   0.14  -0.09
     2   6    -0.03  -0.02   0.06    -0.01   0.00  -0.02    -0.07  -0.02  -0.17
     3   6    -0.05  -0.03   0.00    -0.01  -0.01   0.00    -0.16  -0.14  -0.04
     4   1    -0.04   0.06  -0.04    -0.02  -0.02   0.00    -0.28  -0.19  -0.02
     5   1    -0.10  -0.09  -0.05     0.00   0.00   0.00    -0.15  -0.11  -0.01
     6   1    -0.04   0.01   0.00    -0.01  -0.01   0.00    -0.13  -0.07   0.03
     7   7     0.03   0.12   0.13     0.00   0.00  -0.01     0.07   0.09   0.03
     8   1    -0.06  -0.04   0.05    -0.01  -0.01  -0.03    -0.13  -0.16  -0.32
     9   1     0.07   0.12   0.08     0.01   0.00   0.02     0.16   0.13   0.24
    10   1     0.06   0.16   0.14     0.00  -0.04  -0.02     0.21  -0.13   0.01
    11   8     0.02  -0.08  -0.04     0.01   0.00   0.00     0.11   0.00   0.00
    12   1    -0.02   0.61  -0.44     0.01  -0.04   0.03     0.12  -0.36   0.24
    13   8     0.05   0.01  -0.06     0.00   0.01   0.02    -0.02   0.04   0.23
    14  29     0.00  -0.02  -0.01     0.00   0.00   0.01     0.00  -0.01  -0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01  -0.03   0.00     0.02  -0.08   0.05     0.01   0.00   0.01
    17   6     0.00   0.01   0.06    -0.02   0.04   0.01    -0.02  -0.01   0.03
    18   6     0.01   0.01   0.01    -0.07   0.08  -0.01     0.00   0.01   0.00
    19   1     0.03  -0.02   0.00    -0.13   0.14   0.00     0.04  -0.03   0.00
    20   1     0.01   0.04   0.00    -0.10   0.04   0.01     0.00   0.04  -0.02
    21   1     0.01   0.02   0.01    -0.06   0.03   0.00     0.00   0.03  -0.02
    22   7    -0.04   0.14   0.12     0.03  -0.05  -0.02    -0.02   0.01   0.01
    23   1     0.01   0.03   0.08    -0.07   0.14   0.07    -0.02  -0.01   0.03
    24   1    -0.09   0.15   0.14     0.09  -0.06  -0.02     0.02  -0.01  -0.08
    25   1    -0.01   0.04   0.10     0.04  -0.04  -0.02     0.01   0.08   0.02
    26   8     0.01  -0.04  -0.05     0.03  -0.04   0.05     0.03   0.02  -0.01
    27   1     0.12   0.09  -0.10     0.23   0.76  -0.46    -0.01  -0.25   0.18
    28   8    -0.03  -0.05  -0.10     0.02  -0.04  -0.07    -0.01  -0.01  -0.03
    29   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.15  -0.22   0.13     0.04   0.06  -0.04    -0.03  -0.06   0.04
    32   1    -0.01  -0.02   0.01     0.01   0.00   0.00     0.03  -0.01   0.01
    33   1     0.01   0.01   0.01     0.00   0.00   0.00    -0.02   0.01   0.01
    34   1    -0.02   0.06  -0.01     0.01  -0.02   0.00    -0.01   0.03   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    675.7729               695.6467               773.0836
 Red. masses --      2.5137                 1.4045                 1.7262
 Frc consts  --      0.6763                 0.4005                 0.6078
 IR Inten    --     97.5706                28.1912               153.0266
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.05  -0.02     0.00   0.07  -0.03     0.00   0.01  -0.01
     2   6    -0.02   0.00  -0.02    -0.02   0.02  -0.01     0.00   0.00   0.00
     3   6    -0.03  -0.03  -0.01     0.00   0.00  -0.01     0.00   0.01   0.00
     4   1    -0.03  -0.02  -0.01     0.06   0.01  -0.01     0.02   0.02   0.00
     5   1    -0.02  -0.02  -0.01     0.05   0.01  -0.02     0.01   0.00  -0.01
     6   1    -0.03  -0.03   0.00    -0.03  -0.08  -0.02     0.00  -0.01  -0.01
     7   7     0.01   0.00   0.04    -0.03  -0.10   0.08    -0.01  -0.02   0.01
     8   1    -0.02  -0.04  -0.08     0.02  -0.03  -0.10     0.01  -0.01  -0.01
     9   1    -0.04  -0.03  -0.11    -0.22  -0.21  -0.52    -0.02  -0.04  -0.09
    10   1     0.11   0.17   0.07     0.27   0.63   0.23     0.03   0.11   0.04
    11   8     0.02  -0.01   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
    12   1     0.03  -0.08   0.03     0.03  -0.10   0.00     0.01  -0.01   0.00
    13   8     0.00   0.00   0.04     0.02  -0.02   0.01     0.00  -0.01   0.00
    14  29     0.00  -0.01  -0.01     0.00   0.01   0.00     0.00   0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02   0.05  -0.09     0.00  -0.02   0.02     0.02   0.18  -0.05
    17   6     0.10   0.00  -0.12    -0.02   0.00   0.02     0.00   0.00   0.01
    18   6     0.08  -0.09   0.00    -0.01   0.02   0.00     0.02  -0.03   0.00
    19   1    -0.02   0.00   0.02     0.00   0.00   0.00     0.07  -0.10  -0.04
    20   1     0.12  -0.19   0.07    -0.02   0.03  -0.01    -0.02   0.08  -0.06
    21   1     0.05  -0.11   0.07    -0.01   0.02  -0.01     0.05  -0.05  -0.04
    22   7    -0.01   0.07   0.05     0.01   0.00  -0.02    -0.04  -0.07   0.04
    23   1     0.11  -0.07  -0.19    -0.02   0.02   0.05     0.03  -0.16  -0.13
    24   1    -0.12   0.11   0.25    -0.05   0.02   0.07     0.24  -0.18  -0.53
    25   1    -0.11  -0.13  -0.01     0.07  -0.10  -0.03    -0.16   0.53   0.16
    26   8    -0.12  -0.06   0.00     0.02   0.01   0.00     0.03  -0.05   0.04
    27   1    -0.07   0.59  -0.45     0.00  -0.10   0.07     0.24   0.16  -0.03
    28   8     0.02   0.05   0.17     0.00  -0.01  -0.03    -0.07  -0.05  -0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.01
    31   1     0.01   0.03  -0.02     0.02   0.03  -0.02    -0.09  -0.16   0.11
    32   1    -0.03  -0.01   0.00    -0.05   0.03  -0.02     0.03   0.03  -0.01
    33   1     0.02   0.00   0.00     0.03  -0.03  -0.01    -0.02  -0.03  -0.01
    34   1     0.00  -0.03   0.01     0.00  -0.02   0.00    -0.02   0.09  -0.02
                     43                     44                     45
                      A                      A                      A
 Frequencies --    785.1747               791.9966               857.6180
 Red. masses --      2.1192                 3.8350                 2.4164
 Frc consts  --      0.7698                 1.4173                 1.0472
 IR Inten    --     51.3665                 6.6297                19.8283
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.07   0.00    -0.02   0.35  -0.01    -0.01   0.01  -0.05
     2   6    -0.01   0.01  -0.02     0.05  -0.04   0.12     0.01  -0.02   0.03
     3   6     0.01   0.01   0.00    -0.03  -0.04   0.02     0.03   0.02   0.01
     4   1    -0.03  -0.06   0.02     0.10   0.28  -0.11     0.05   0.09  -0.02
     5   1     0.05   0.05   0.03    -0.30  -0.28  -0.17    -0.05  -0.04  -0.03
     6   1     0.01   0.00   0.03    -0.04   0.06  -0.16     0.03   0.06  -0.03
     7   7    -0.01   0.01   0.01     0.07   0.00  -0.09    -0.02   0.00   0.01
     8   1     0.01   0.06   0.03    -0.09  -0.30  -0.13    -0.03  -0.06   0.00
     9   1    -0.03   0.02   0.05     0.19   0.03   0.05     0.00   0.00  -0.02
    10   1     0.02  -0.04   0.00    -0.20  -0.18  -0.14    -0.06   0.02   0.01
    11   8     0.03   0.01  -0.01    -0.15  -0.04   0.06     0.04  -0.01  -0.01
    12   1    -0.01   0.06   0.03     0.01  -0.29  -0.13     0.00   0.01   0.06
    13   8    -0.03   0.02   0.01     0.14  -0.11  -0.06    -0.03  -0.01   0.01
    14  29     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.17   0.02     0.00   0.05   0.01    -0.08  -0.08   0.16
    17   6    -0.03  -0.01   0.02    -0.01   0.00   0.00     0.09   0.06  -0.14
    18   6     0.04  -0.06   0.01     0.01  -0.02   0.00     0.09  -0.07  -0.03
    19   1     0.14  -0.16  -0.01     0.05  -0.05   0.00    -0.24   0.27   0.07
    20   1     0.04   0.03  -0.04     0.01   0.01  -0.01     0.16  -0.47   0.21
    21   1     0.05  -0.01  -0.03     0.01   0.00  -0.01     0.00  -0.19   0.19
    22   7    -0.03   0.04  -0.12    -0.01   0.01  -0.04    -0.08  -0.01   0.00
    23   1     0.04  -0.13  -0.06     0.01  -0.04  -0.02    -0.11   0.28  -0.09
    24   1    -0.32   0.15   0.40    -0.10   0.05   0.14     0.04  -0.05  -0.09
    25   1     0.14  -0.50  -0.21     0.04  -0.17  -0.07    -0.27   0.11   0.00
    26   8     0.08  -0.03   0.07     0.03  -0.01   0.02     0.07   0.04   0.02
    27   1     0.38   0.11   0.08     0.13   0.03   0.03     0.33  -0.04   0.17
    28   8    -0.10  -0.04  -0.04    -0.03  -0.01  -0.02    -0.10   0.05  -0.04
    29   8    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.08   0.14  -0.10     0.03   0.05  -0.04    -0.03  -0.04   0.03
    32   1    -0.03  -0.02   0.01     0.00  -0.01   0.00     0.01   0.00   0.00
    33   1     0.01   0.02   0.01     0.01   0.01   0.01     0.00   0.00   0.00
    34   1     0.02  -0.09   0.02     0.01  -0.03   0.01    -0.01   0.02   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    864.5803               978.7819               984.2699
 Red. masses --      3.0851                 2.0860                 2.0524
 Frc consts  --      1.3587                 1.1775                 1.1715
 IR Inten    --     13.3599                16.1206                 6.6295
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.05   0.20    -0.02   0.00  -0.03     0.02   0.00   0.04
     2   6    -0.04   0.10  -0.13    -0.01   0.07   0.08     0.01  -0.09  -0.10
     3   6    -0.11  -0.07  -0.05    -0.09   0.00   0.03     0.11   0.00  -0.04
     4   1    -0.24  -0.43   0.09     0.23   0.06   0.00    -0.29  -0.08   0.00
     5   1     0.23   0.18   0.13     0.13  -0.02  -0.07    -0.17   0.02   0.09
     6   1    -0.15  -0.30   0.15    -0.24  -0.38  -0.06     0.30   0.48   0.07
     7   7     0.09  -0.02  -0.02     0.09  -0.02  -0.03    -0.11   0.03   0.04
     8   1     0.18   0.27  -0.02     0.09   0.15   0.12    -0.13  -0.18  -0.14
     9   1     0.00  -0.04  -0.01     0.05  -0.04  -0.05    -0.09   0.04   0.06
    10   1     0.29   0.00   0.00    -0.02  -0.04  -0.05     0.01   0.04   0.06
    11   8    -0.16   0.03   0.05     0.04  -0.01  -0.02    -0.05   0.01   0.02
    12   1     0.03  -0.06  -0.29    -0.01   0.04   0.05     0.01  -0.05  -0.06
    13   8     0.16   0.03  -0.06    -0.05  -0.01  -0.01     0.06   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02  -0.02   0.04    -0.02   0.01   0.03    -0.02   0.00   0.02
    17   6     0.02   0.01  -0.04    -0.01  -0.10  -0.09     0.00  -0.08  -0.07
    18   6     0.02  -0.02  -0.01    -0.10   0.02  -0.07    -0.08   0.01  -0.06
    19   1    -0.07   0.08   0.02     0.14   0.00   0.12     0.11   0.00   0.10
    20   1     0.05  -0.13   0.06     0.24  -0.10   0.08     0.19  -0.08   0.06
    21   1     0.00  -0.05   0.05    -0.25   0.53  -0.06    -0.20   0.42  -0.05
    22   7    -0.02  -0.01   0.00     0.11   0.02   0.06     0.08   0.01   0.05
    23   1    -0.04   0.08  -0.03     0.11  -0.23  -0.10     0.10  -0.18  -0.08
    24   1     0.02  -0.02  -0.05     0.03   0.04   0.07     0.04   0.03   0.05
    25   1    -0.08   0.06   0.01     0.00   0.05   0.06     0.01   0.03   0.05
    26   8     0.02   0.01   0.01     0.02   0.01   0.02     0.01   0.01   0.02
    27   1     0.10  -0.01   0.05     0.15   0.01   0.07     0.12   0.00   0.05
    28   8    -0.03   0.01  -0.01    -0.05   0.02   0.00    -0.04   0.01   0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1077.3332              1094.7567              1119.0784
 Red. masses --      1.4938                 1.6061                 1.5836
 Frc consts  --      1.0215                 1.1341                 1.1684
 IR Inten    --      2.0462                13.9529               137.4910
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.08   0.04     0.00  -0.01   0.00     0.01   0.00   0.00
     2   6    -0.10   0.04  -0.07    -0.01   0.00  -0.01    -0.04  -0.10  -0.02
     3   6     0.03   0.02   0.10     0.00   0.01   0.01    -0.01   0.09   0.01
     4   1     0.28   0.46  -0.08     0.03   0.04  -0.01     0.21   0.04   0.02
     5   1    -0.21  -0.27  -0.16     0.00  -0.02  -0.02     0.26   0.14  -0.03
     6   1    -0.03   0.06  -0.23    -0.01  -0.01  -0.02    -0.10  -0.19   0.00
     7   7     0.05  -0.02  -0.03     0.00   0.00   0.00    -0.04   0.00   0.00
     8   1    -0.45  -0.18  -0.16    -0.03  -0.02  -0.02     0.08  -0.12  -0.11
     9   1    -0.07  -0.03   0.08     0.02   0.00   0.00     0.43   0.08   0.07
    10   1     0.41  -0.06  -0.01     0.03   0.01   0.00     0.07   0.11   0.03
    11   8    -0.02   0.02   0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    12   1     0.01   0.00  -0.05     0.00   0.00  -0.01     0.02  -0.02  -0.05
    13   8     0.02   0.02   0.00     0.00   0.00   0.00     0.02   0.00   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.01   0.00    -0.03  -0.09   0.05     0.01   0.00   0.00
    17   6    -0.01   0.00   0.00     0.13   0.03  -0.06    -0.05   0.11   0.00
    18   6     0.00   0.00  -0.01    -0.06   0.03   0.09    -0.02  -0.11   0.00
    19   1    -0.02   0.03   0.00     0.22  -0.33  -0.07     0.24  -0.19   0.13
    20   1     0.01  -0.04   0.01    -0.15   0.48  -0.18     0.22  -0.09   0.05
    21   1    -0.01  -0.01   0.02     0.10   0.04  -0.21    -0.08   0.22  -0.04
    22   7     0.00   0.00   0.00    -0.07  -0.02  -0.03    -0.03   0.01   0.00
    23   1    -0.04   0.02   0.00     0.47  -0.29  -0.07     0.05   0.15   0.13
    24   1    -0.01   0.00  -0.01     0.07  -0.05   0.06     0.46  -0.11   0.05
    25   1     0.03   0.01   0.01    -0.31  -0.03  -0.06     0.03  -0.14  -0.03
    26   8     0.00   0.00   0.00     0.01   0.02   0.00    -0.01   0.00  -0.01
    27   1     0.00   0.00   0.00     0.08   0.01   0.02    -0.07   0.00  -0.04
    28   8     0.00   0.00   0.00    -0.01   0.03   0.00     0.02  -0.01  -0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.01  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1134.7873              1185.5016              1196.1111
 Red. masses --      1.7583                 2.6290                 2.5767
 Frc consts  --      1.3341                 2.1769                 2.1720
 IR Inten    --     17.0515               331.6262                33.9530
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.00     0.01  -0.03  -0.01     0.01  -0.03  -0.01
     2   6     0.06   0.13   0.03     0.20   0.04  -0.06     0.17   0.01  -0.07
     3   6     0.01  -0.11   0.00    -0.06  -0.06   0.07    -0.06  -0.03   0.07
     4   1    -0.23  -0.02  -0.03     0.15   0.14  -0.02     0.19   0.15  -0.02
     5   1    -0.32  -0.19   0.03    -0.14  -0.25  -0.13    -0.07  -0.21  -0.13
     6   1     0.12   0.22  -0.01    -0.12  -0.12  -0.11    -0.14  -0.15  -0.11
     7   7     0.03  -0.01   0.00    -0.13   0.02   0.00    -0.12   0.03   0.01
     8   1    -0.08   0.16   0.15     0.33   0.11  -0.04     0.34   0.03  -0.13
     9   1    -0.43  -0.08  -0.06     0.06   0.09   0.19     0.08   0.09   0.14
    10   1    -0.02  -0.09  -0.02     0.28   0.11   0.05     0.16   0.11   0.05
    11   8     0.01   0.00  -0.01    -0.02   0.01   0.02    -0.03   0.01   0.02
    12   1    -0.03   0.03   0.06    -0.05   0.03   0.07    -0.04   0.02   0.05
    13   8    -0.02  -0.01  -0.01    -0.01   0.00  -0.01     0.00   0.00  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01  -0.01   0.00     0.02   0.04   0.00    -0.02  -0.04   0.00
    17   6    -0.06   0.12  -0.01     0.14  -0.04   0.11    -0.15   0.02  -0.13
    18   6    -0.02  -0.11   0.01    -0.03   0.04  -0.08     0.03  -0.02   0.09
    19   1     0.25  -0.22   0.11    -0.09   0.24   0.08     0.05  -0.23  -0.11
    20   1     0.19  -0.05   0.03     0.13  -0.16   0.07    -0.17   0.19  -0.09
    21   1    -0.06   0.19  -0.06    -0.14   0.18   0.06     0.17  -0.22  -0.06
    22   7    -0.01   0.00   0.00    -0.11  -0.01  -0.03     0.12   0.02   0.04
    23   1     0.04   0.16   0.12     0.25  -0.07   0.18    -0.29   0.01  -0.27
    24   1     0.37  -0.09   0.05     0.11  -0.08  -0.10    -0.12   0.09   0.08
    25   1    -0.05  -0.07  -0.02     0.21  -0.16  -0.03    -0.12   0.15   0.05
    26   8     0.00   0.00  -0.01    -0.05  -0.01  -0.03     0.06   0.01   0.03
    27   1    -0.08   0.01  -0.04     0.14  -0.01   0.04    -0.15   0.02  -0.04
    28   8     0.02  -0.01  -0.01     0.02  -0.01   0.01    -0.03   0.01  -0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01   0.02  -0.01    -0.01  -0.02   0.01
    32   1     0.00   0.00   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    33   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.01
    34   1     0.00   0.00   0.00     0.01  -0.02   0.00    -0.01   0.02   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1240.2091              1250.4651              1262.9731
 Red. masses --      1.2207                 1.3624                 1.7981
 Frc consts  --      1.1062                 1.2551                 1.6898
 IR Inten    --     62.7861               226.2690               170.5300
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.04     0.03  -0.04  -0.03     0.00  -0.01   0.00
     2   6    -0.02   0.00   0.06     0.01  -0.02  -0.04     0.00   0.00  -0.01
     3   6     0.01  -0.01  -0.03    -0.02   0.02   0.02     0.00   0.00   0.00
     4   1    -0.04  -0.09   0.00     0.13   0.05   0.00     0.01   0.01   0.00
     5   1     0.02   0.08   0.07     0.08  -0.01  -0.06     0.00  -0.01  -0.01
     6   1     0.07   0.08   0.10    -0.05  -0.06  -0.02     0.00   0.00  -0.01
     7   7    -0.03  -0.03  -0.04     0.03   0.03   0.04     0.01   0.00   0.01
     8   1    -0.17   0.15   0.33     0.01  -0.11  -0.16     0.01  -0.02  -0.04
     9   1     0.15   0.05   0.23    -0.21  -0.04  -0.18    -0.02  -0.01  -0.05
    10   1     0.57   0.05   0.02    -0.40  -0.07  -0.01    -0.10  -0.01   0.00
    11   8    -0.03  -0.03  -0.04    -0.06  -0.02  -0.03    -0.01   0.00   0.00
    12   1    -0.32   0.18   0.45    -0.43   0.23   0.59    -0.04   0.02   0.05
    13   8     0.04   0.00   0.01     0.09   0.02   0.02     0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01  -0.01   0.00     0.00   0.01   0.00    -0.03  -0.01  -0.06
    17   6    -0.01  -0.01  -0.02     0.01   0.02   0.02     0.03  -0.04   0.02
    18   6     0.01   0.01   0.01    -0.01  -0.01  -0.01     0.01   0.02  -0.02
    19   1    -0.01  -0.01  -0.03     0.03   0.00   0.03    -0.08   0.12   0.00
    20   1    -0.03   0.02  -0.01     0.03  -0.02   0.01    -0.01  -0.04   0.01
    21   1     0.03  -0.04  -0.01    -0.03   0.05   0.00    -0.02   0.00   0.03
    22   7    -0.01   0.01   0.01     0.01  -0.02  -0.01    -0.04   0.01   0.01
    23   1    -0.03  -0.05  -0.08     0.03   0.06   0.08     0.19  -0.04   0.16
    24   1     0.08  -0.01  -0.03    -0.12   0.02   0.04     0.18  -0.05  -0.02
    25   1     0.12  -0.04   0.01    -0.16   0.07  -0.01     0.08  -0.10  -0.01
    26   8     0.01   0.00   0.00    -0.02   0.00  -0.01     0.17  -0.02   0.04
    27   1    -0.01   0.00   0.00     0.05   0.00   0.02    -0.83   0.02  -0.31
    28   8    -0.01   0.00   0.00     0.01  -0.01   0.00    -0.11   0.03   0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.01   0.00
    32   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1274.7919              1320.8382              1341.1106
 Red. masses --      1.1854                 1.3963                 1.3243
 Frc consts  --      1.1350                 1.4353                 1.4034
 IR Inten    --     90.3285                52.9855                 8.0798
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00    -0.02  -0.01   0.04    -0.01   0.00   0.01
     2   6    -0.01   0.01  -0.02    -0.09   0.10   0.01    -0.03   0.02   0.00
     3   6     0.00   0.00   0.01     0.04  -0.07   0.01     0.01  -0.02   0.00
     4   1     0.00   0.02   0.00    -0.11   0.11  -0.05    -0.03   0.03  -0.01
     5   1    -0.01  -0.02  -0.01    -0.19  -0.12   0.03    -0.05  -0.03   0.01
     6   1    -0.01   0.00  -0.02     0.12   0.20  -0.05     0.03   0.05  -0.01
     7   7     0.02   0.00   0.02    -0.01  -0.05   0.00     0.00  -0.01   0.00
     8   1     0.02  -0.04  -0.10     0.35   0.12  -0.22     0.13   0.03  -0.07
     9   1    -0.05  -0.03  -0.11     0.66   0.04  -0.02     0.16   0.01  -0.01
    10   1    -0.26  -0.03  -0.01    -0.23   0.18   0.03    -0.07   0.04   0.00
    11   8    -0.01   0.00   0.00     0.02  -0.01  -0.04     0.01   0.00  -0.01
    12   1    -0.04   0.02   0.05    -0.09   0.05   0.15    -0.02   0.01   0.04
    13   8     0.01   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.03   0.02     0.00   0.01  -0.01     0.00   0.00   0.02
    17   6    -0.03  -0.03  -0.05    -0.03  -0.02   0.00     0.12   0.05   0.01
    18   6     0.02   0.02   0.02     0.02   0.01  -0.01    -0.06  -0.05   0.02
    19   1    -0.05  -0.01  -0.07    -0.04   0.05  -0.02     0.15  -0.15   0.08
    20   1    -0.07   0.04  -0.02    -0.04  -0.03   0.00     0.13   0.13  -0.03
    21   1     0.08  -0.12  -0.01     0.01  -0.05   0.03    -0.05   0.18  -0.13
    22   7    -0.05   0.05   0.03     0.01   0.01  -0.01    -0.01  -0.03   0.01
    23   1    -0.09  -0.21  -0.30     0.08  -0.04   0.10    -0.43   0.26  -0.29
    24   1     0.45  -0.10  -0.18     0.08   0.00   0.10    -0.42   0.05  -0.23
    25   1     0.60  -0.26   0.03    -0.19   0.00  -0.03     0.39   0.04   0.08
    26   8    -0.02   0.01   0.00    -0.01   0.00   0.00     0.01  -0.01  -0.01
    27   1     0.16   0.01   0.07     0.06   0.00   0.03    -0.17   0.00  -0.08
    28   8     0.00   0.01   0.00     0.01   0.00   0.00    -0.02   0.01   0.00
    29   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.03   0.03  -0.01    -0.01  -0.01   0.00     0.02   0.01   0.00
    32   1     0.00   0.00   0.01     0.01   0.01  -0.01     0.00   0.01  -0.01
    33   1     0.00  -0.01  -0.01     0.01   0.01   0.01     0.00   0.01   0.01
    34   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.01   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1374.0642              1375.7420              1434.3858
 Red. masses --      1.5610                 1.5153                 1.5985
 Frc consts  --      1.7364                 1.6897                 1.9377
 IR Inten    --     47.3780                37.3602               215.9421
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.02  -0.09     0.01   0.00  -0.03    -0.08   0.05   0.12
     2   6    -0.10  -0.09  -0.08    -0.02  -0.02  -0.02    -0.07  -0.07   0.03
     3   6     0.04  -0.02   0.06     0.01   0.00   0.01     0.02   0.01   0.01
     4   1     0.03   0.20  -0.03     0.01   0.04   0.00     0.00   0.04   0.00
     5   1    -0.03  -0.11  -0.03     0.00  -0.02  -0.01    -0.05  -0.03   0.00
     6   1     0.04   0.13  -0.16     0.00   0.02  -0.04     0.00  -0.04  -0.01
     7   7     0.02   0.02   0.02     0.01   0.00   0.01     0.00   0.05  -0.04
     8   1     0.42   0.58   0.50     0.06   0.13   0.13     0.62  -0.05  -0.30
     9   1    -0.10  -0.02  -0.08    -0.04  -0.01  -0.02    -0.44   0.01   0.02
    10   1    -0.04  -0.07  -0.01    -0.01  -0.02   0.00     0.32  -0.15  -0.05
    11   8    -0.04   0.01   0.05    -0.01   0.00   0.01     0.06  -0.02  -0.06
    12   1     0.04  -0.05  -0.10     0.01  -0.01  -0.03    -0.05   0.04   0.13
    13   8     0.01   0.00   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.02    -0.02   0.02  -0.10    -0.01  -0.01  -0.03
    17   6    -0.02   0.03   0.01     0.05  -0.13  -0.07    -0.02   0.02  -0.03
    18   6     0.01   0.00  -0.01    -0.03   0.01   0.05     0.01   0.00   0.00
    19   1     0.00   0.03   0.01    -0.02  -0.10  -0.06    -0.02  -0.01  -0.02
    20   1     0.01  -0.04   0.01    -0.07   0.18  -0.05    -0.01  -0.02   0.01
    21   1    -0.01  -0.02   0.03     0.05   0.05  -0.14     0.01   0.00  -0.01
    22   7     0.00  -0.01   0.00    -0.02   0.03   0.01    -0.01  -0.01   0.02
    23   1     0.08  -0.16  -0.10    -0.27   0.65   0.45     0.20   0.02   0.18
    24   1    -0.04   0.01   0.00     0.23  -0.04   0.00    -0.11   0.00  -0.07
    25   1     0.02   0.02   0.01    -0.07  -0.10  -0.03     0.16   0.01   0.04
    26   8     0.00   0.00  -0.01     0.01   0.01   0.04     0.00   0.01   0.01
    27   1    -0.05   0.00  -0.03     0.22   0.00   0.12     0.07   0.00   0.04
    28   8     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    33   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01  -0.01  -0.01
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1452.4181              1472.3212              1482.5970
 Red. masses --      1.3715                 1.2451                 1.4402
 Frc consts  --      1.7046                 1.5902                 1.8652
 IR Inten    --     68.9029                 7.5273                92.0046
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02  -0.04     0.00   0.00   0.00     0.06  -0.05  -0.08
     2   6     0.02   0.03   0.00     0.00   0.00   0.00    -0.02   0.02   0.08
     3   6    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.06  -0.09  -0.04
     4   1     0.01   0.00  -0.01    -0.01  -0.01   0.00     0.33   0.35  -0.20
     5   1     0.02   0.02   0.01    -0.01  -0.01  -0.01     0.23   0.32   0.33
     6   1     0.01   0.03   0.01     0.00  -0.01   0.00     0.17   0.35   0.26
     7   7     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.01  -0.02
     8   1    -0.16   0.01   0.06     0.01   0.00   0.00     0.23  -0.15  -0.28
     9   1     0.18   0.01   0.01    -0.01   0.00   0.00    -0.14   0.00   0.03
    10   1    -0.11   0.06   0.02     0.00   0.00   0.00     0.13  -0.04  -0.02
    11   8    -0.02   0.01   0.02     0.00   0.00   0.00    -0.04   0.02   0.04
    12   1     0.02  -0.02  -0.04     0.00   0.00   0.00     0.05  -0.06  -0.09
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03  -0.03  -0.07    -0.02  -0.02  -0.03     0.00   0.00   0.00
    17   6    -0.05   0.07  -0.08     0.00   0.02   0.03     0.00   0.00   0.00
    18   6     0.02  -0.02   0.01     0.08  -0.11   0.01     0.00   0.00   0.00
    19   1    -0.07   0.00  -0.05    -0.39   0.33   0.06    -0.01   0.01   0.00
    20   1    -0.03  -0.02  -0.01    -0.33   0.34  -0.32    -0.01   0.01  -0.01
    21   1     0.01   0.07  -0.02    -0.17   0.55   0.11     0.00   0.01   0.00
    22   7    -0.01  -0.04   0.05     0.00   0.00  -0.01     0.00   0.00   0.00
    23   1     0.49   0.04   0.40    -0.08  -0.06  -0.12    -0.02   0.00  -0.02
    24   1    -0.43   0.03  -0.18     0.06  -0.01   0.02     0.03   0.00   0.01
    25   1     0.45   0.06   0.12    -0.06  -0.01  -0.02    -0.02  -0.01  -0.01
    26   8     0.01   0.02   0.03     0.01   0.01   0.01     0.00   0.00   0.00
    27   1     0.16   0.01   0.08     0.06   0.01   0.03    -0.01   0.00   0.00
    28   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.02  -0.02     0.00   0.00   0.00     0.00  -0.01   0.01
    33   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    34   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1503.1905              1526.4595              1546.1967
 Red. masses --      1.6999                 1.7367                 1.0436
 Frc consts  --      2.2630                 2.3842                 1.4700
 IR Inten    --     96.8711                67.1389                15.6209
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.06   0.13     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.05  -0.02  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.09  -0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.24   0.19  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.60   0.11  -0.04     0.01   0.00   0.00     0.00   0.00   0.00
     6   1     0.08   0.52  -0.19     0.00   0.01  -0.01     0.00   0.00   0.00
     7   7     0.00  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.24   0.12   0.25     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.07  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.11  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.06  -0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.09   0.09   0.17     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.02  -0.03  -0.06    -0.03  -0.01   0.00
    18   6     0.00   0.00   0.00     0.03  -0.01   0.06    -0.03  -0.04   0.01
    19   1     0.00   0.00   0.00    -0.45  -0.10  -0.46    -0.23   0.39   0.26
    20   1     0.00   0.00   0.00    -0.04  -0.14   0.10     0.58   0.37  -0.06
    21   1     0.00   0.00   0.00     0.17   0.36  -0.41     0.23  -0.23  -0.36
    22   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.10   0.08   0.18     0.04  -0.05   0.02
    24   1    -0.01   0.00   0.00    -0.01   0.00  -0.05     0.00   0.00   0.01
    25   1     0.01   0.00   0.00     0.03  -0.04   0.00    -0.02   0.00   0.00
    26   8     0.00   0.00   0.00    -0.04  -0.03  -0.07     0.00   0.00   0.00
    27   1     0.01   0.00   0.00    -0.28  -0.02  -0.15     0.01   0.00   0.00
    28   8     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1550.3066              1556.4575              1561.7208
 Red. masses --      1.1441                 1.0706                 1.5082
 Frc consts  --      1.6201                 1.5281                 2.1674
 IR Inten    --     71.5858                23.0744               113.6207
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02   0.05    -0.02   0.02   0.03     0.00   0.00   0.00
     2   6     0.03  -0.03  -0.06    -0.01  -0.01  -0.04     0.00   0.00   0.00
     3   6     0.03  -0.02  -0.02    -0.03   0.02  -0.03     0.00   0.00   0.00
     4   1    -0.06   0.49  -0.21     0.60  -0.20   0.05     0.01   0.00   0.00
     5   1    -0.32   0.31   0.50    -0.33  -0.17  -0.12    -0.01   0.00   0.01
     6   1    -0.08  -0.40   0.16     0.16   0.06   0.62     0.00   0.00   0.01
     7   7     0.00   0.00   0.01     0.01   0.00   0.01     0.00   0.00   0.00
     8   1    -0.12   0.07   0.15    -0.02   0.10   0.09     0.00   0.00   0.01
     9   1     0.04   0.00  -0.03     0.03  -0.01  -0.02     0.01   0.00   0.00
    10   1    -0.08   0.00   0.01    -0.07   0.01   0.00    -0.01   0.00   0.00
    11   8     0.02  -0.01  -0.02     0.01   0.00  -0.01     0.00   0.00   0.00
    12   1    -0.02   0.02   0.04     0.02  -0.02  -0.02     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.07   0.13
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.05  -0.10
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.03
    19   1    -0.01   0.00  -0.01     0.00   0.00  -0.01     0.31   0.16   0.44
    20   1     0.01   0.00   0.00     0.00  -0.01   0.00    -0.19   0.34  -0.26
    21   1     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.18  -0.22   0.45
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.02
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.15   0.22
    24   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.07
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.10  -0.04   0.02
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02  -0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.18  -0.01  -0.10
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1661.3132              1669.1146              1728.8490
 Red. masses --      1.0777                 1.0821                 1.1039
 Frc consts  --      1.7524                 1.7762                 1.9439
 IR Inten    --     96.9742               124.3272               121.5333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.03  -0.04
     8   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.03   0.01   0.00
     9   1     0.00   0.00   0.00     0.02   0.01   0.03    -0.26   0.04   0.64
    10   1     0.00   0.00   0.00    -0.02   0.03   0.00    -0.25   0.56   0.06
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.02
    23   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00  -0.01   0.00
    24   1     0.00   0.00  -0.01    -0.03   0.01   0.01    -0.05   0.00  -0.25
    25   1    -0.04   0.00  -0.01     0.02   0.02   0.01    -0.12  -0.23  -0.05
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    29   8    -0.05   0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.07  -0.01     0.00   0.00   0.00
    31   1     0.35  -0.03   0.65     0.00   0.00   0.01     0.00   0.00  -0.01
    32   1     0.00   0.00   0.00    -0.05  -0.51   0.48     0.01   0.01  -0.01
    33   1     0.00   0.00   0.00     0.00  -0.60  -0.37    -0.01   0.02   0.01
    34   1     0.48  -0.46  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1738.6941              1788.1434              1818.2402
 Red. masses --      1.1239                 7.2623                 8.4357
 Frc consts  --      2.0019                13.6814                16.4315
 IR Inten    --    147.1494              1100.5584               356.1998
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.15   0.05   0.06     0.58   0.17   0.23
     2   6     0.00  -0.01   0.00    -0.01  -0.01  -0.02    -0.03  -0.04  -0.06
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01   0.00     0.00   0.01  -0.01    -0.01   0.03  -0.02
     5   1     0.01   0.00   0.00     0.01   0.01   0.00     0.02   0.02   0.01
     6   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01  -0.02  -0.02
     7   7     0.02  -0.01  -0.02     0.00   0.00   0.00     0.01  -0.01   0.00
     8   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
     9   1    -0.11   0.01   0.25    -0.02   0.00   0.05    -0.10   0.01   0.20
    10   1    -0.11   0.22   0.02    -0.03   0.06   0.01    -0.17   0.20   0.03
    11   8     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.05  -0.02  -0.03
    12   1     0.00   0.00   0.00    -0.07   0.04   0.11    -0.26   0.15   0.38
    13   8     0.01   0.00   0.00    -0.08  -0.03  -0.04    -0.34  -0.10  -0.14
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.05  -0.02  -0.01     0.54  -0.22  -0.13    -0.16   0.06   0.04
    17   6     0.01  -0.01  -0.01    -0.04   0.05   0.06     0.01  -0.01  -0.02
    18   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    19   1    -0.01   0.00   0.00     0.03  -0.03  -0.01    -0.01   0.01   0.00
    20   1    -0.01   0.01   0.00     0.01  -0.04   0.04     0.00   0.01  -0.01
    21   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.04  -0.03  -0.04     0.02   0.01   0.01     0.00   0.00   0.00
    23   1    -0.02   0.02   0.00    -0.01   0.02   0.03     0.00  -0.01  -0.01
    24   1     0.14  -0.01   0.62    -0.11   0.01  -0.36     0.03   0.00   0.08
    25   1     0.32   0.56   0.13    -0.25  -0.33  -0.10     0.07   0.06   0.02
    26   8    -0.01   0.00   0.00    -0.07   0.01  -0.01     0.02   0.00   0.00
    27   1     0.02   0.00   0.01     0.32   0.00   0.14    -0.09   0.00  -0.04
    28   8    -0.03   0.01   0.01    -0.31   0.12   0.07     0.10  -0.04  -0.02
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00  -0.01   0.03     0.00   0.01  -0.02     0.01   0.00   0.01
    32   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.03   0.02    -0.01  -0.01   0.00     0.00   0.01   0.00
    34   1     0.01   0.01  -0.01    -0.01   0.00   0.00     0.01   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   3147.6462              3150.6025              3165.6550
 Red. masses --      1.0365                 1.0380                 1.0834
 Frc consts  --      6.0503                 6.0707                 6.3966
 IR Inten    --     11.5861                13.3712                 8.1003
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01   0.18   0.47     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.15   0.46  -0.39     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.55  -0.21  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02  -0.04   0.03     0.00   0.00   0.00     0.01  -0.02   0.02
     9   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.01   0.01  -0.01    -0.05  -0.05   0.05
    18   6     0.00   0.00   0.00     0.01  -0.05   0.01     0.01   0.00   0.00
    19   1     0.00   0.00   0.00     0.36   0.43  -0.41     0.01   0.02  -0.01
    20   1     0.00   0.00   0.00    -0.11   0.24   0.46    -0.03   0.07   0.12
    21   1     0.00   0.00   0.00    -0.39  -0.12  -0.21    -0.10  -0.03  -0.06
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.08  -0.09   0.08     0.54   0.59  -0.57
    24   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3166.4931              3225.3688              3231.4751
 Red. masses --      1.0847                 1.1034                 1.1037
 Frc consts  --      6.4080                 6.7633                 6.7907
 IR Inten    --      5.2783                21.2017                16.1619
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.03  -0.06   0.05     0.00   0.01   0.00     0.00   0.00   0.00
     3   6    -0.01   0.00  -0.01    -0.07   0.06   0.02     0.00   0.00   0.00
     4   1     0.00   0.02   0.06    -0.02  -0.13  -0.38     0.00   0.00   0.00
     5   1     0.02  -0.04   0.04     0.10  -0.33   0.29     0.00   0.00   0.00
     6   1     0.09  -0.03  -0.02     0.72  -0.26  -0.17     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.31   0.74  -0.58     0.02  -0.06   0.05     0.00   0.00   0.00
     9   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.01  -0.07
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.35  -0.43   0.40
    20   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.31   0.57
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.21  -0.06  -0.13
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.02   0.02  -0.02     0.00   0.00   0.00    -0.06  -0.07   0.07
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3236.3309              3249.2943              3506.0234
 Red. masses --      1.1053                 1.1040                 1.0572
 Frc consts  --      6.8207                 6.8677                 7.6569
 IR Inten    --      8.2678                10.8862               285.8072
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02   0.02  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01   0.28   0.71     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.15  -0.48   0.39     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     8   1     0.02  -0.07   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.14   0.02
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.03
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.06  -0.04  -0.06     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.08   0.10  -0.11     0.00   0.00   0.00
    20   1     0.00   0.00   0.00    -0.12   0.23   0.43     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.72   0.21   0.38     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.06
    23   1     0.00   0.00   0.00     0.01   0.02  -0.01     0.01   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12   0.44  -0.04
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.20   0.84
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3525.8313              3590.9918              3676.2686
 Red. masses --      1.0643                 1.0919                 1.0835
 Frc consts  --      7.7953                 8.2956                 8.6274
 IR Inten    --    252.0101               406.7456                97.8037
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.01  -0.06  -0.01     0.00   0.00   0.00     0.00   0.03  -0.07
     8   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     9   1    -0.13   0.93  -0.15    -0.01   0.06  -0.01     0.03  -0.23   0.02
    10   1    -0.02  -0.06   0.24     0.00  -0.01   0.02    -0.06  -0.17   0.95
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00  -0.01    -0.02  -0.07   0.04     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    24   1     0.01   0.01   0.00     0.21   0.86  -0.08     0.00  -0.01   0.00
    25   1    -0.02  -0.03   0.15     0.05   0.08  -0.43     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.01   0.00    -0.02   0.02   0.01     0.00   0.00   0.00
    32   1     0.00   0.01   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    33   1     0.00   0.01  -0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3798.0856              3885.7553              3937.0427
 Red. masses --      1.0568                 1.0655                 1.0672
 Frc consts  --      8.9818                 9.4790                 9.7465
 IR Inten    --    518.0609               252.9564               241.2456
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02  -0.02
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.87   0.29   0.40
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.02  -0.03  -0.05     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.26   0.56   0.78     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.04  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.58   0.68   0.38     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.05  -0.05  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3951.7367              4029.7464              4051.5345
 Red. masses --      1.0453                 1.0726                 1.0829
 Frc consts  --      9.6172                10.2618                10.4730
 IR Inten    --     55.5966               182.7130               177.4810
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.01   0.02   0.06     0.00   0.00   0.00
    30   8     0.00  -0.05   0.01     0.00   0.00   0.00     0.00   0.01   0.07
    31   1     0.00   0.00   0.00     0.14  -0.15  -0.06     0.00   0.00   0.00
    32   1    -0.01   0.45   0.53     0.00   0.00   0.00     0.01  -0.49  -0.52
    33   1     0.06   0.34  -0.63     0.00   0.00   0.00     0.05   0.36  -0.59
    34   1     0.00   0.00   0.00    -0.28  -0.17  -0.92     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Atom    29 has atomic number  8 and mass  15.99491
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Molecular mass:   312.01494 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3750.838526920.419657145.17215
           X            0.99997   0.00209   0.00705
           Y           -0.00292   0.99282   0.11958
           Z           -0.00675  -0.11959   0.99280
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02309     0.01252     0.01212
 Rotational constants (GHZ):           0.48116     0.26078     0.25258
 Zero-point vibrational energy     741653.9 (Joules/Mol)
                                  177.25955 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     27.26    32.75    42.86    53.82    68.30
          (Kelvin)             83.48   110.71   128.15   144.02   170.02
                              186.35   209.95   228.73   246.02   261.90
                              275.03   287.08   295.43   312.97   347.95
                              351.18   365.27   383.08   406.59   415.28
                              428.77   441.31   445.08   473.62   572.12
                              587.03   721.41   748.60   784.35   799.45
                              801.80   809.67   877.79   928.54   972.29
                             1000.88  1112.29  1129.69  1139.51  1233.92
                             1243.94  1408.25  1416.14  1550.04  1575.11
                             1610.10  1632.70  1705.67  1720.93  1784.38
                             1799.14  1817.13  1834.14  1900.39  1929.56
                             1976.97  1979.38  2063.76  2089.70  2118.34
                             2133.12  2162.75  2196.23  2224.63  2230.54
                             2239.39  2246.97  2390.26  2401.48  2487.43
                             2501.59  2572.74  2616.04  4528.76  4533.01
                             4554.67  4555.87  4640.58  4649.37  4656.35
                             4675.00  5044.38  5072.88  5166.63  5289.32
                             5464.59  5590.73  5664.52  5685.66  5797.90
                             5829.25
 
 Zero-point correction=                           0.282481 (Hartree/Particle)
 Thermal correction to Energy=                    0.306353
 Thermal correction to Enthalpy=                  0.307297
 Thermal correction to Gibbs Free Energy=         0.225832
 Sum of electronic and zero-point Energies=          -2900.125953
 Sum of electronic and thermal Energies=             -2900.102081
 Sum of electronic and thermal Enthalpies=           -2900.101137
 Sum of electronic and thermal Free Energies=        -2900.182601
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  192.239             80.646            171.456
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.110
 Rotational               0.889              2.981             33.583
 Vibrational            190.462             74.684             93.386
 Vibration     1          0.593              1.986              6.741
 Vibration     2          0.593              1.985              6.378
 Vibration     3          0.594              1.984              5.843
 Vibration     4          0.594              1.982              5.392
 Vibration     5          0.595              1.979              4.920
 Vibration     6          0.596              1.974              4.523
 Vibration     7          0.599              1.965              3.967
 Vibration     8          0.602              1.957              3.680
 Vibration     9          0.604              1.949              3.452
 Vibration    10          0.608              1.934              3.130
 Vibration    11          0.612              1.924              2.953
 Vibration    12          0.617              1.907              2.725
 Vibration    13          0.621              1.893              2.562
 Vibration    14          0.626              1.878              2.425
 Vibration    15          0.630              1.864              2.307
 Vibration    16          0.634              1.852              2.217
 Vibration    17          0.638              1.841              2.137
 Vibration    18          0.640              1.832              2.085
 Vibration    19          0.646              1.814              1.980
 Vibration    20          0.658              1.776              1.789
 Vibration    21          0.659              1.773              1.773
 Vibration    22          0.665              1.756              1.704
 Vibration    23          0.672              1.735              1.620
 Vibration    24          0.682              1.706              1.518
 Vibration    25          0.685              1.695              1.482
 Vibration    26          0.691              1.677              1.428
 Vibration    27          0.697              1.661              1.380
 Vibration    28          0.699              1.656              1.366
 Vibration    29          0.712              1.617              1.264
 Vibration    30          0.764              1.475              0.971
 Vibration    31          0.773              1.453              0.934
 Vibration    32          0.857              1.247              0.655
 Vibration    33          0.875              1.205              0.609
 Vibration    34          0.900              1.150              0.554
 Vibration    35          0.911              1.127              0.533
 Vibration    36          0.913              1.124              0.529
 Vibration    37          0.918              1.112              0.518
 Vibration    38          0.969              1.010              0.433
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.133214-103       -103.875451       -239.182066
 Total V=0       0.113905D+27         26.056543         59.997407
 Vib (Bot)       0.630692-119       -119.200183       -274.468564
 Vib (Bot)    1  0.109317D+02          1.038687          2.391665
 Vib (Bot)    2  0.910057D+01          0.959068          2.208337
 Vib (Bot)    3  0.695047D+01          0.842014          1.938809
 Vib (Bot)    4  0.553250D+01          0.742922          1.710640
 Vib (Bot)    5  0.435602D+01          0.639090          1.471559
 Vib (Bot)    6  0.355989D+01          0.551437          1.269731
 Vib (Bot)    7  0.267766D+01          0.427755          0.984942
 Vib (Bot)    8  0.230871D+01          0.363369          0.836688
 Vib (Bot)    9  0.205022D+01          0.311801          0.717948
 Vib (Bot)   10  0.173012D+01          0.238075          0.548188
 Vib (Bot)   11  0.157422D+01          0.197066          0.453762
 Vib (Bot)   12  0.139118D+01          0.143384          0.330155
 Vib (Bot)   13  0.127205D+01          0.104506          0.240633
 Vib (Bot)   14  0.117818D+01          0.071210          0.163968
 Vib (Bot)   15  0.110261D+01          0.042423          0.097683
 Vib (Bot)   16  0.104654D+01          0.019757          0.045492
 Vib (Bot)   17  0.999516D+00         -0.000210         -0.000484
 Vib (Bot)   18  0.969074D+00         -0.013643         -0.031414
 Vib (Bot)   19  0.910264D+00         -0.040833         -0.094021
 Vib (Bot)   20  0.810121D+00         -0.091450         -0.210572
 Vib (Bot)   21  0.801823D+00         -0.095922         -0.220868
 Vib (Bot)   22  0.767352D+00         -0.115005         -0.264809
 Vib (Bot)   23  0.727237D+00         -0.138324         -0.318503
 Vib (Bot)   24  0.679409D+00         -0.167869         -0.386532
 Vib (Bot)   25  0.663039D+00         -0.178461         -0.410921
 Vib (Bot)   26  0.638862D+00         -0.194593         -0.448066
 Vib (Bot)   27  0.617646D+00         -0.209260         -0.481839
 Vib (Bot)   28  0.611491D+00         -0.213610         -0.491854
 Vib (Bot)   29  0.567895D+00         -0.245732         -0.565819
 Vib (Bot)   30  0.449002D+00         -0.347752         -0.800728
 Vib (Bot)   31  0.434275D+00         -0.362235         -0.834078
 Vib (Bot)   32  0.327375D+00         -0.484954         -1.116648
 Vib (Bot)   33  0.310144D+00         -0.508436         -1.170717
 Vib (Bot)   34  0.289205D+00         -0.538794         -1.240619
 Vib (Bot)   35  0.280897D+00         -0.551453         -1.269767
 Vib (Bot)   36  0.279632D+00         -0.553413         -1.274281
 Vib (Bot)   37  0.275443D+00         -0.559969         -1.289375
 Vib (Bot)   38  0.242203D+00         -0.615821         -1.417980
 Vib (V=0)       0.539276D+11         10.731811         24.710909
 Vib (V=0)    1  0.114431D+02          1.058544          2.437387
 Vib (V=0)    2  0.961429D+01          0.982917          2.263251
 Vib (V=0)    3  0.746843D+01          0.873229          2.010685
 Vib (V=0)    4  0.605505D+01          0.782118          1.800893
 Vib (V=0)    5  0.488462D+01          0.688831          1.586092
 Vib (V=0)    6  0.409484D+01          0.612236          1.409727
 Vib (V=0)    7  0.322394D+01          0.508387          1.170604
 Vib (V=0)    8  0.286223D+01          0.456705          1.051601
 Vib (V=0)    9  0.261031D+01          0.416692          0.959469
 Vib (V=0)   10  0.230092D+01          0.361901          0.833307
 Vib (V=0)   11  0.215172D+01          0.332786          0.766267
 Vib (V=0)   12  0.197831D+01          0.296294          0.682241
 Vib (V=0)   13  0.186679D+01          0.271096          0.624222
 Vib (V=0)   14  0.177988D+01          0.250391          0.576548
 Vib (V=0)   15  0.171068D+01          0.233170          0.536893
 Vib (V=0)   16  0.165985D+01          0.220069          0.506727
 Vib (V=0)   17  0.161760D+01          0.208871          0.480944
 Vib (V=0)   18  0.159046D+01          0.201523          0.464024
 Vib (V=0)   19  0.153855D+01          0.187111          0.430838
 Vib (V=0)   20  0.145200D+01          0.161965          0.372939
 Vib (V=0)   21  0.144494D+01          0.159851          0.368071
 Vib (V=0)   22  0.141588D+01          0.151025          0.347749
 Vib (V=0)   23  0.138254D+01          0.140677          0.323921
 Vib (V=0)   24  0.134356D+01          0.128258          0.295324
 Vib (V=0)   25  0.133043D+01          0.123993          0.285505
 Vib (V=0)   26  0.131126D+01          0.117689          0.270990
 Vib (V=0)   27  0.129466D+01          0.112156          0.258249
 Vib (V=0)   28  0.128989D+01          0.110552          0.254555
 Vib (V=0)   29  0.125664D+01          0.099211          0.228442
 Vib (V=0)   30  0.117201D+01          0.068933          0.158724
 Vib (V=0)   31  0.116226D+01          0.065305          0.150370
 Vib (V=0)   32  0.109764D+01          0.040460          0.093163
 Vib (V=0)   33  0.108838D+01          0.036780          0.084689
 Vib (V=0)   34  0.107762D+01          0.032464          0.074751
 Vib (V=0)   35  0.107350D+01          0.030802          0.070925
 Vib (V=0)   36  0.107288D+01          0.030552          0.070349
 Vib (V=0)   37  0.107085D+01          0.029728          0.068452
 Vib (V=0)   38  0.105557D+01          0.023489          0.054084
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.216630D+09          8.335718         19.193701
 Rotational      0.487510D+07          6.687983         15.399650
 
                                                     Alanine_SS_Cis_Neu_CuCl_H2O
                                                             IR Spectrum
 
     44 33 3 3   3  3 33   33333333                    111111111111111111111111111111                                                
     00 99 8 7   6  5 55   22221111                    8777665555554444333322221111009988777666655555543333222222222211111111        
     53 53 8 9   7  9 20   43326654                    183266655420875377427654983197876598797416554200920098865441009875431087543321
     20 27 6 8   6  1 66   96156618                    889991260663322464115300665957495825366503765018899789364428501219608097877039
 
     XX XX X X   X  X XX   XXXXXXXX                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX  X X X   X  X XX                               XXXXXXX    XX  X    XXX  X X        X X X XX     X    X       XX              
     XX  X X X      X XX                               XXX            X     XX  X          X     X      X    X                       
         X X X      X XX                               XX             X      X  X                            X                       
           X X      X XX                               XX                       X                            X                       
             X      X                                  XX                       X                            X                       
             X      X                                   X                                                    X                       
             X                                          X                                                                            
             X                                          X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008599    0.000032984    0.000032078
      2        6          -0.000010399   -0.000021220   -0.000002988
      3        6          -0.000001661   -0.000062123   -0.000009180
      4        1           0.000001468    0.000001180    0.000020159
      5        1          -0.000005484   -0.000004136   -0.000027085
      6        1           0.000007872    0.000019102   -0.000007443
      7        7          -0.000004808   -0.000004284    0.000018874
      8        1           0.000017285   -0.000023350   -0.000018014
      9        1           0.000008307   -0.000006515    0.000003388
     10        1           0.000000268   -0.000006382   -0.000008360
     11        8          -0.000004292    0.000007424    0.000022395
     12        1          -0.000003653    0.000015195   -0.000016400
     13        8          -0.000012392    0.000021139   -0.000036885
     14       29          -0.000055360   -0.000060592    0.000051792
     15       17           0.000013868   -0.000006888   -0.000014730
     16        6          -0.000007575   -0.000004723    0.000021721
     17        6          -0.000007139    0.000011343    0.000017213
     18        6           0.000009029    0.000009941   -0.000012994
     19        1           0.000007890   -0.000001054   -0.000012368
     20        1           0.000006937    0.000004914   -0.000003536
     21        1           0.000001514    0.000008543    0.000004465
     22        7           0.000020456    0.000019348   -0.000049849
     23        1           0.000005344    0.000007865    0.000012118
     24        1          -0.000002993    0.000003052    0.000009860
     25        1           0.000002553   -0.000006937    0.000006016
     26        8          -0.000010039   -0.000000773    0.000001054
     27        1          -0.000002616    0.000022330   -0.000009546
     28        8           0.000000465    0.000042179   -0.000012460
     29        8          -0.000003425    0.000007893   -0.000002823
     30        8           0.000017167   -0.000007007    0.000010757
     31        1          -0.000007858   -0.000009000   -0.000002230
     32        1           0.000004554   -0.000004317    0.000008751
     33        1           0.000006073    0.000006388    0.000006567
     34        1           0.000000046   -0.000011517   -0.000000320
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000062123 RMS     0.000017792
 Red2BG is reusing G-inverse.
 Leave Link  716 at Mon May 17 13:41:51 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0320\Freq\UBHandHLYP\6-31++G(d,p)\C6H18Cl1Cu1N2O6(1+,
 2)\ACF6\17-May-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_SS_Cis_N
 eu_CuCl_H2O\\1,2\C,2.7049656643,-0.3764046905,-0.9597812603\C,2.880434
 7489,0.2545177913,0.4091395848\C,3.9148260792,1.3729086252,0.454463666
 \H,3.94252489,1.7819669551,1.4583572236\H,3.6677660767,2.1699939783,-0
 .239993772\H,4.9153188428,1.0128302367,0.2343601404\N,1.5534410985,0.6
 809639858,0.8716190209\H,3.2073251756,-0.5633262554,1.0486931757\H,1.4
 050243767,1.6742099608,0.7112009729\H,1.4761545555,0.5348579402,1.8673
 101649\O,3.7499213445,-0.640284764,-1.6927869159\H,4.5787002984,-0.359
 6120253,-1.2992253212\O,1.6040923211,-0.6860940557,-1.3821088711\Cu,0.
 065119376,-0.2905757196,-0.1145979325\Cl,0.0349831392,-2.3859363799,1.
 1773407693\C,-2.4083117969,-0.3098743584,-1.3258409749\C,-2.7421890686
 ,0.5110342233,-0.1047792794\C,-3.5541211195,1.7561836067,-0.438281088\
 H,-2.9932889385,2.4247410187,-1.0851864313\H,-3.7933292568,2.279668943
 5,0.4809296814\H,-4.4795100396,1.4882033943,-0.9339604349\N,-1.4905544
 731,0.8022613098,0.6055931127\H,-3.341681181,-0.1474219561,0.520917136
 7\H,-1.2306802179,1.7789865227,0.5148113375\H,-1.6068734342,0.59844109
 21,1.594901155\O,-3.4103448333,-0.5518654543,-2.1182250025\H,-3.139064
 9118,-1.1111805173,-2.8544886823\O,-1.2854911769,-0.7437730471,-1.5412
 547298\O,-1.8470281702,-0.6283315143,3.1040829521\O,0.2013213508,3.296
 3144909,0.4308865895\H,-1.2553998962,-1.3040986987,2.7518669467\H,0.18
 43336933,3.9635477185,1.1158625158\H,0.284259338,3.7715349352,-0.39506
 27396\H,-1.5670378549,-0.4587192924,4.00113429\\Version=ES64L-G09RevD.
 01\State=2-A\HF=-2900.4084337\S2=0.752549\S2-1=0.\S2A=0.750005\RMSD=3.
 738e-09\RMSF=1.779e-05\ZeroPoint=0.2824811\Thermal=0.3063525\Dipole=1.
 8218698,6.1208293,0.1676819\DipoleDeriv=2.7908084,0.1186817,-0.3241122
 ,0.1190376,0.6527321,0.3513354,-0.0685822,0.4307715,1.3200836,0.539709
 2,-0.0195042,-0.1982404,-0.170134,0.2486339,0.0543139,-0.295282,-0.030
 5983,0.0536647,-0.0306369,-0.0077733,0.0525287,0.0086487,0.0768801,-0.
 0248744,0.0189877,-0.0614629,0.0018318,0.09682,-0.0119404,0.0273156,-0
 .0470652,0.052636,-0.0510767,-0.0025075,-0.0679005,-0.060837,0.0407078
 ,0.0404349,-0.0699885,-0.0167935,-0.0187528,0.0638487,-0.0390049,0.106
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 0.0499169,-0.6997322,-0.0803954,-0.0747543,-0.0934133,-0.5078032,0.058
 4719,0.0176753,0.0492498,0.0218189,-0.0099054,-0.0097496,-0.0046464,0.
 0219173,0.056333,0.32932,-0.1825589,0.0698067,-0.1092291,0.4846299,-0.
 0003618,0.073908,-0.0416433,0.2352135,0.2398441,0.0686616,-0.0436337,0
 .0686273,0.2794363,-0.0399921,0.021478,0.0065049,0.2340258,-1.6450807,
 0.0639724,0.4464697,0.2456916,-0.5050074,-0.1438475,0.7079361,-0.10631
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 IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE
 ON A SUBJECT UNTIL HE WRITES UPON IT.

                          -- CICERO
 Job cpu time:       2 days 16 hours  0 minutes 35.7 seconds.
 File lengths (MBytes):  RWF=   1803 Int=      0 D2E=      0 Chk=     38 Scr=      2
 Normal termination of Gaussian 09 at Mon May 17 13:41:51 2021.
